Molecule SMILES: N=C1OCC=CCC1=O
Rotational constants A, B, C (GHz): 2.41818, 1.78644, 1.11414
Dipole moment mu (Debye): 5.0075
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1053.7679
Zero-point vibrational energy (Hartree): 0.124719
Internal energy at 0 K (Hartree): -437.892493
Internal energy at 298.15 K (Hartree): -437.88455
Enthalpy at 298.15 K (Hartree): -437.883606
Free energy at 298.15 K (Hartree): -437.92654
Heat capacity at 298.15 K (cal/mol K): 29.35
Atomization energy at 0 K (kcal/mol): -1629.597574879
Atomization energy at 298.15 K (kcal/mol): -1638.8338798501
Atomization enthalpy at 298.15 K (kcal/mol): -1647.723799853
Atomization free energy at 298.15 K (kcal/mol): -1521.199787692