Molecule SMILES: CC12C3C(CCN13)C2=O
Rotational constants A, B, C (GHz): 2.53692, 1.90848, 1.3854
Dipole moment mu (Debye): 2.3558
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 980.1084
Zero-point vibrational energy (Hartree): 0.148651
Internal energy at 0 K (Hartree): -401.94262
Internal energy at 298.15 K (Hartree): -401.934994
Enthalpy at 298.15 K (Hartree): -401.93405
Free energy at 298.15 K (Hartree): -401.974579
Heat capacity at 298.15 K (cal/mol K): 29.614
Atomization energy at 0 K (kcal/mol): -1797.385951371
Atomization energy at 298.15 K (kcal/mol): -1808.5989096921
Atomization enthalpy at 298.15 K (kcal/mol): -1818.674821705
Atomization free energy at 298.15 K (kcal/mol): -1674.5629872921