Molecule SMILES: OC1C2CCC2NC1=O
Rotational constants A, B, C (GHz): 2.68789, 1.65751, 1.23037
Dipole moment mu (Debye): 3.5632
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1031.2851
Zero-point vibrational energy (Hartree): 0.150158
Internal energy at 0 K (Hartree): -439.119692
Internal energy at 298.15 K (Hartree): -439.112068
Enthalpy at 298.15 K (Hartree): -439.111124
Free energy at 298.15 K (Hartree): -439.151892
Heat capacity at 298.15 K (cal/mol K): 29.945
Atomization energy at 0 K (kcal/mol): -1771.8243722561
Atomization energy at 298.15 K (kcal/mol): -1783.037958086
Atomization enthalpy at 298.15 K (kcal/mol): -1793.113870099
Atomization free energy at 298.15 K (kcal/mol): -1648.8966141741