Molecule SMILES: CC(=NO)C1CCC1
Rotational constants A, B, C (GHz): 4.19289, 1.25452, 1.05737
Dipole moment mu (Debye): 0.5905
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1152.3635
Zero-point vibrational energy (Hartree): 0.164388
Internal energy at 0 K (Hartree): -365.018512
Internal energy at 298.15 K (Hartree): -365.009691
Enthalpy at 298.15 K (Hartree): -365.008746
Free energy at 298.15 K (Hartree): -365.05249
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1748.514295433
Atomization energy at 298.15 K (kcal/mol): -1759.865305734
Atomization enthalpy at 298.15 K (kcal/mol): -1770.534213752
Atomization free energy at 298.15 K (kcal/mol): -1622.714428658