Molecule SMILES: CC1(CNC1=O)C1CC1
Rotational constants A, B, C (GHz): 2.22525, 1.50613, 1.37746
Dipole moment mu (Debye): 3.3849
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1091.1217
Zero-point vibrational energy (Hartree): 0.170804
Internal energy at 0 K (Hartree): -403.162318
Internal energy at 298.15 K (Hartree): -403.15322
Enthalpy at 298.15 K (Hartree): -403.152276
Free energy at 298.15 K (Hartree): -403.196112
Heat capacity at 298.15 K (cal/mol K): 34.123
Atomization energy at 0 K (kcal/mol): -1934.9058037391
Atomization energy at 298.15 K (kcal/mol): -1946.9721743
Atomization enthalpy at 298.15 K (kcal/mol): -1958.234078323
Atomization free energy at 298.15 K (kcal/mol): -1799.8633569031