Molecule SMILES: OC1C2CC1C2NC=O
Rotational constants A, B, C (GHz): 4.40051, 0.93143, 0.84669
Dipole moment mu (Debye): 2.535
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1349.7577
Zero-point vibrational energy (Hartree): 0.14807
Internal energy at 0 K (Hartree): -439.049441
Internal energy at 298.15 K (Hartree): -439.041046
Enthalpy at 298.15 K (Hartree): -439.040102
Free energy at 298.15 K (Hartree): -439.084399
Heat capacity at 298.15 K (cal/mol K): 31.475
Atomization energy at 0 K (kcal/mol): -1727.7412374971
Atomization energy at 298.15 K (kcal/mol): -1738.4710138881
Atomization enthalpy at 298.15 K (kcal/mol): -1748.546925901
Atomization free energy at 298.15 K (kcal/mol): -1606.5441492371