Molecule SMILES: CC12CC1(NC2=O)C#C
Rotational constants A, B, C (GHz): 2.89038, 1.35079, 1.13406
Dipole moment mu (Debye): 3.2519
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1103.3318
Zero-point vibrational energy (Hartree): 0.122397
Internal energy at 0 K (Hartree): -400.714463
Internal energy at 298.15 K (Hartree): -400.70587
Enthalpy at 298.15 K (Hartree): -400.704926
Free energy at 298.15 K (Hartree): -400.747489
Heat capacity at 298.15 K (cal/mol K): 32.406
Atomization energy at 0 K (kcal/mol): -1654.5580003721
Atomization energy at 298.15 K (kcal/mol): -1663.3870520021
Atomization enthalpy at 298.15 K (kcal/mol): -1672.276972005
Atomization free energy at 298.15 K (kcal/mol): -1545.775550168