Molecule SMILES: N=C1OCC=C1CC=O
Rotational constants A, B, C (GHz): 3.20177, 1.09426, 0.89241
Dipole moment mu (Debye): 3.7759
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1270.2197
Zero-point vibrational energy (Hartree): 0.124039
Internal energy at 0 K (Hartree): -437.920213
Internal energy at 298.15 K (Hartree): -437.911938
Enthalpy at 298.15 K (Hartree): -437.910994
Free energy at 298.15 K (Hartree): -437.954252
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1646.992124359
Atomization energy at 298.15 K (kcal/mol): -1656.020096342
Atomization enthalpy at 298.15 K (kcal/mol): -1664.910016345
Atomization free energy at 298.15 K (kcal/mol): -1538.5893171