Molecule SMILES: CC(C#C)N1CC1C=O
Rotational constants A, B, C (GHz): 2.25693, 1.3271, 0.90803
Dipole moment mu (Debye): 2.9598
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1283.5807
Zero-point vibrational energy (Hartree): 0.14408
Internal energy at 0 K (Hartree): -401.886369
Internal energy at 298.15 K (Hartree): -401.876789
Enthalpy at 298.15 K (Hartree): -401.875845
Free energy at 298.15 K (Hartree): -401.921115
Heat capacity at 298.15 K (cal/mol K): 34.825
Atomization energy at 0 K (kcal/mol): -1762.087942612
Atomization energy at 298.15 K (kcal/mol): -1772.074748347
Atomization enthalpy at 298.15 K (kcal/mol): -1782.15066036
Atomization free energy at 298.15 K (kcal/mol): -1641.013846116