Molecule SMILES: CC1OC2CC12NC=O
Rotational constants A, B, C (GHz): 2.8749, 1.25044, 1.08743
Dipole moment mu (Debye): 2.9978
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1164.7524
Zero-point vibrational energy (Hartree): 0.146465
Internal energy at 0 K (Hartree): -439.065785
Internal energy at 298.15 K (Hartree): -439.057035
Enthalpy at 298.15 K (Hartree): -439.05609
Free energy at 298.15 K (Hartree): -439.099867
Heat capacity at 298.15 K (cal/mol K): 32.288
Atomization energy at 0 K (kcal/mol): -1737.9972445931
Atomization energy at 298.15 K (kcal/mol): -1748.5042552891
Atomization enthalpy at 298.15 K (kcal/mol): -1758.579539793
Atomization free energy at 298.15 K (kcal/mol): -1616.2504584491