Molecule SMILES: CC1C(=O)N2CC12C#C
Rotational constants A, B, C (GHz): 2.84562, 1.33376, 1.118
Dipole moment mu (Debye): 3.6823
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1117.4707
Zero-point vibrational energy (Hartree): 0.122176
Internal energy at 0 K (Hartree): -400.697834
Internal energy at 298.15 K (Hartree): -400.689305
Enthalpy at 298.15 K (Hartree): -400.688361
Free energy at 298.15 K (Hartree): -400.730881
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1644.123153211
Atomization energy at 298.15 K (kcal/mol): -1652.992365417
Atomization enthalpy at 298.15 K (kcal/mol): -1661.88228542
Atomization free energy at 298.15 K (kcal/mol): -1535.353880696