Molecule SMILES: OC1C2CC2C1NC=O
Rotational constants A, B, C (GHz): 3.19656, 1.37203, 1.14251
Dipole moment mu (Debye): 3.747
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1088.8925
Zero-point vibrational energy (Hartree): 0.148803
Internal energy at 0 K (Hartree): -439.079255
Internal energy at 298.15 K (Hartree): -439.071132
Enthalpy at 298.15 K (Hartree): -439.070188
Free energy at 298.15 K (Hartree): -439.112
Heat capacity at 298.15 K (cal/mol K): 31.074
Atomization energy at 0 K (kcal/mol): -1746.4497908231
Atomization energy at 298.15 K (kcal/mol): -1757.3502496621
Atomization enthalpy at 298.15 K (kcal/mol): -1767.426161675
Atomization free energy at 298.15 K (kcal/mol): -1623.8640251461