Molecule SMILES: CCC(=NO)CC1CC1
Rotational constants A, B, C (GHz): 2.8249, 0.89058, 0.75031
Dipole moment mu (Debye): 0.6209
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1594.0981
Zero-point vibrational energy (Hartree): 0.192658
Internal energy at 0 K (Hartree): -404.302138
Internal energy at 298.15 K (Hartree): -404.291851
Enthalpy at 298.15 K (Hartree): -404.290906
Free energy at 298.15 K (Hartree): -404.338313
Heat capacity at 298.15 K (cal/mol K): 37.676
Atomization energy at 0 K (kcal/mol): -2022.3014922051
Atomization energy at 298.15 K (kcal/mol): -2035.3988600531
Atomization enthalpy at 298.15 K (kcal/mol): -2047.846128577
Atomization free energy at 298.15 K (kcal/mol): -1875.3821825261