Molecule SMILES: N=COCCC1CO1
Rotational constants A, B, C (GHz): 9.70878, 0.71066, 0.69189
Dipole moment mu (Debye): 2.5209
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1579.454
Zero-point vibrational energy (Hartree): 0.140877
Internal energy at 0 K (Hartree): -400.967637
Internal energy at 298.15 K (Hartree): -400.958859
Enthalpy at 298.15 K (Hartree): -400.957915
Free energy at 298.15 K (Hartree): -401.002888
Heat capacity at 298.15 K (cal/mol K): 29.468
Atomization energy at 0 K (kcal/mol): -1580.2565422091
Atomization energy at 298.15 K (kcal/mol): -1589.8568024
Atomization enthalpy at 298.15 K (kcal/mol): -1599.340345917
Atomization free energy at 298.15 K (kcal/mol): -1468.370432491