Molecule SMILES: O=CCCC1CN=CO1
Rotational constants A, B, C (GHz): 5.38243, 0.70321, 0.66487
Dipole moment mu (Debye): 1.2154
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1635.7221
Zero-point vibrational energy (Hartree): 0.147414
Internal energy at 0 K (Hartree): -439.109713
Internal energy at 298.15 K (Hartree): -439.100895
Enthalpy at 298.15 K (Hartree): -439.099951
Free energy at 298.15 K (Hartree): -439.145078
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1765.5624599451
Atomization energy at 298.15 K (kcal/mol): -1776.0268000291
Atomization enthalpy at 298.15 K (kcal/mol): -1786.102712042
Atomization free energy at 298.15 K (kcal/mol): -1644.6207678481