Molecule SMILES: CC1CC(CC=C1)=NO
Rotational constants A, B, C (GHz): 3.20646, 1.09638, 0.86378
Dipole moment mu (Debye): 0.5998
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1360.2656
Zero-point vibrational energy (Hartree): 0.171074
Internal energy at 0 K (Hartree): -403.133853
Internal energy at 298.15 K (Hartree): -403.124996
Enthalpy at 298.15 K (Hartree): -403.124052
Free energy at 298.15 K (Hartree): -403.167391
Heat capacity at 298.15 K (cal/mol K): 34.119
Atomization energy at 0 K (kcal/mol): -1917.0437600541
Atomization energy at 298.15 K (kcal/mol): -1929.2613602841
Atomization enthalpy at 298.15 K (kcal/mol): -1940.523264307
Atomization free energy at 298.15 K (kcal/mol): -1781.8406709141