Molecule SMILES: CC1C(CC11CN1)=NO
Rotational constants A, B, C (GHz): 3.02592, 1.12817, 0.90741
Dipole moment mu (Debye): 1.4817
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1303.1957
Zero-point vibrational energy (Hartree): 0.157866
Internal energy at 0 K (Hartree): -419.127647
Internal energy at 298.15 K (Hartree): -419.118521
Enthalpy at 298.15 K (Hartree): -419.117577
Free energy at 298.15 K (Hartree): -419.16171
Heat capacity at 298.15 K (cal/mol K): 34.296
Atomization energy at 0 K (kcal/mol): -1764.5452678561
Atomization energy at 298.15 K (kcal/mol): -1775.7048879121
Atomization enthalpy at 298.15 K (kcal/mol): -1786.37379593
Atomization free energy at 298.15 K (kcal/mol): -1636.0489949081