Molecule SMILES: OC12CC1CC2NC=O
Rotational constants A, B, C (GHz): 2.68225, 1.53106, 1.18641
Dipole moment mu (Debye): 4.1487
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1068.2494
Zero-point vibrational energy (Hartree): 0.147971
Internal energy at 0 K (Hartree): -439.080246
Internal energy at 298.15 K (Hartree): -439.071999
Enthalpy at 298.15 K (Hartree): -439.071055
Free energy at 298.15 K (Hartree): -439.113135
Heat capacity at 298.15 K (cal/mol K): 31.734
Atomization energy at 0 K (kcal/mol): -1747.0716522421
Atomization energy at 298.15 K (kcal/mol): -1757.894299965
Atomization enthalpy at 298.15 K (kcal/mol): -1767.970211978
Atomization free energy at 298.15 K (kcal/mol): -1624.576247861