Molecule SMILES: CC1(NC1C=O)C1CC1
Rotational constants A, B, C (GHz): 3.42445, 0.91685, 0.90075
Dipole moment mu (Debye): 3.4556
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1394.8146
Zero-point vibrational energy (Hartree): 0.16958
Internal energy at 0 K (Hartree): -403.119761
Internal energy at 298.15 K (Hartree): -403.110473
Enthalpy at 298.15 K (Hartree): -403.109529
Free energy at 298.15 K (Hartree): -403.154241
Heat capacity at 298.15 K (cal/mol K): 34.646
Atomization energy at 0 K (kcal/mol): -1908.200903226
Atomization energy at 298.15 K (kcal/mol): -1920.1480470771
Atomization enthalpy at 298.15 K (kcal/mol): -1931.4099511
Atomization free energy at 298.15 K (kcal/mol): -1773.588927564