Molecule SMILES: OC1CC2C1NC2=O
Rotational constants A, B, C (GHz): 3.86753, 1.78951, 1.63377
Dipole moment mu (Debye): 4.2102
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 820.0654
Zero-point vibrational energy (Hartree): 0.119806
Internal energy at 0 K (Hartree): -399.798156
Internal energy at 298.15 K (Hartree): -399.791185
Enthalpy at 298.15 K (Hartree): -399.79024
Free energy at 298.15 K (Hartree): -399.829434
Heat capacity at 298.15 K (cal/mol K): 26.406
Atomization energy at 0 K (kcal/mol): -1474.2483092941
Atomization energy at 298.15 K (kcal/mol): -1483.2053727601
Atomization enthalpy at 298.15 K (kcal/mol): -1491.502296758
Atomization free energy at 298.15 K (kcal/mol): -1373.2400680911