Molecule SMILES: CCC1CCC1=NO
Rotational constants A, B, C (GHz): 2.67711, 1.63885, 1.07757
Dipole moment mu (Debye): 0.7493
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1123.4515
Zero-point vibrational energy (Hartree): 0.16428
Internal energy at 0 K (Hartree): -365.018586
Internal energy at 298.15 K (Hartree): -365.009783
Enthalpy at 298.15 K (Hartree): -365.008839
Free energy at 298.15 K (Hartree): -365.052241
Heat capacity at 298.15 K (cal/mol K): 32.218
Atomization energy at 0 K (kcal/mol): -1748.5607310991
Atomization energy at 298.15 K (kcal/mol): -1759.9230365621
Atomization enthalpy at 298.15 K (kcal/mol): -1770.592572089
Atomization free energy at 298.15 K (kcal/mol): -1622.5581789171