Molecule SMILES: CC1CCC1=NO
Rotational constants A, B, C (GHz): 4.42854, 2.04144, 1.49562
Dipole moment mu (Debye): 0.8203
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 827.5468
Zero-point vibrational energy (Hartree): 0.135736
Internal energy at 0 K (Hartree): -325.729906
Internal energy at 298.15 K (Hartree): -325.722384
Enthalpy at 298.15 K (Hartree): -325.72144
Free energy at 298.15 K (Hartree): -325.76154
Heat capacity at 298.15 K (cal/mol K): 27.399
Atomization energy at 0 K (kcal/mol): -1471.6021038411
Atomization energy at 298.15 K (kcal/mol): -1481.101962592
Atomization enthalpy at 298.15 K (kcal/mol): -1489.993137613
Atomization free energy at 298.15 K (kcal/mol): -1366.8294361471