Molecule SMILES: CC1(O)CCC(C1)=NO
Rotational constants A, B, C (GHz): 3.52392, 0.99099, 0.94099
Dipole moment mu (Debye): 1.1093
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1319.5406
Zero-point vibrational energy (Hartree): 0.169454
Internal energy at 0 K (Hartree): -440.266455
Internal energy at 298.15 K (Hartree): -440.25713
Enthalpy at 298.15 K (Hartree): -440.256186
Free energy at 298.15 K (Hartree): -440.300159
Heat capacity at 298.15 K (cal/mol K): 36.089
Atomization energy at 0 K (kcal/mol): -1863.5768557091
Atomization energy at 298.15 K (kcal/mol): -1875.5001542181
Atomization enthalpy at 298.15 K (kcal/mol): -1886.762058241
Atomization free energy at 298.15 K (kcal/mol): -1728.2219093911