Molecule SMILES: CC1C(C=O)C1N1CC1
Rotational constants A, B, C (GHz): 2.2815, 1.23326, 0.94035
Dipole moment mu (Debye): 3.9963
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1314.8473
Zero-point vibrational energy (Hartree): 0.169357
Internal energy at 0 K (Hartree): -403.111433
Internal energy at 298.15 K (Hartree): -403.102067
Enthalpy at 298.15 K (Hartree): -403.101123
Free energy at 298.15 K (Hartree): -403.146158
Heat capacity at 298.15 K (cal/mol K): 34.151
Atomization energy at 0 K (kcal/mol): -1902.975008274
Atomization energy at 298.15 K (kcal/mol): -1914.873206423
Atomization enthalpy at 298.15 K (kcal/mol): -1926.135110446
Atomization free energy at 298.15 K (kcal/mol): -1768.5167723171