Molecule SMILES: CC(=NO)CCN1CC1
Rotational constants A, B, C (GHz): 4.40724, 0.65253, 0.60954
Dipole moment mu (Debye): 0.8449
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1853.1717
Zero-point vibrational energy (Hartree): 0.180312
Internal energy at 0 K (Hartree): -420.337804
Internal energy at 298.15 K (Hartree): -420.327484
Enthalpy at 298.15 K (Hartree): -420.32654
Free energy at 298.15 K (Hartree): -420.374559
Heat capacity at 298.15 K (cal/mol K): 36.748
Atomization energy at 0 K (kcal/mol): -1896.0780568551
Atomization energy at 298.15 K (kcal/mol): -1908.2655366531
Atomization enthalpy at 298.15 K (kcal/mol): -1920.1204366811
Atomization free energy at 298.15 K (kcal/mol): -1755.900076363