Molecule SMILES: CC12CC3C1C2C3=NO
Rotational constants A, B, C (GHz): 4.44399, 1.11709, 1.04255
Dipole moment mu (Debye): 1.7605
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1191.8004
Zero-point vibrational energy (Hartree): 0.147082
Internal energy at 0 K (Hartree): -401.858068
Internal energy at 298.15 K (Hartree): -401.85002
Enthalpy at 298.15 K (Hartree): -401.849076
Free energy at 298.15 K (Hartree): -401.890319
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -1744.3288104031
Atomization energy at 298.15 K (kcal/mol): -1755.2769599261
Atomization enthalpy at 298.15 K (kcal/mol): -1765.352871939
Atomization free energy at 298.15 K (kcal/mol): -1621.6890789521