Molecule SMILES: CCC1CCC(C1)=NO
Rotational constants A, B, C (GHz): 3.94972, 0.83111, 0.7144
Dipole moment mu (Debye): 0.995
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1618.2053
Zero-point vibrational energy (Hartree): 0.193913
Internal energy at 0 K (Hartree): -404.337375
Internal energy at 298.15 K (Hartree): -404.327764
Enthalpy at 298.15 K (Hartree): -404.326819
Free energy at 298.15 K (Hartree): -404.372078
Heat capacity at 298.15 K (cal/mol K): 36.194
Atomization energy at 0 K (kcal/mol): -2044.4130268381
Atomization energy at 298.15 K (kcal/mol): -2057.9345907701
Atomization enthalpy at 298.15 K (kcal/mol): -2070.381859294
Atomization free energy at 298.15 K (kcal/mol): -1896.5700239111