Molecule SMILES: CCC(=NO)CCC=O
Rotational constants A, B, C (GHz): 3.12217, 0.70409, 0.61288
Dipole moment mu (Debye): 2.3316
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1802.5302
Zero-point vibrational energy (Hartree): 0.167596
Internal energy at 0 K (Hartree): -440.26004
Internal energy at 298.15 K (Hartree): -440.249332
Enthalpy at 298.15 K (Hartree): -440.248388
Free energy at 298.15 K (Hartree): -440.297407
Heat capacity at 298.15 K (cal/mol K): 37.072
Atomization energy at 0 K (kcal/mol): -1859.5513854741
Atomization energy at 298.15 K (kcal/mol): -1870.606839036
Atomization enthalpy at 298.15 K (kcal/mol): -1881.868743059
Atomization free energy at 298.15 K (kcal/mol): -1726.4950046231