Molecule SMILES: OC1CCC=C1NC=O
Rotational constants A, B, C (GHz): 2.81767, 1.2155, 0.87931
Dipole moment mu (Debye): 2.5882
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1287.1451
Zero-point vibrational energy (Hartree): 0.148819
Internal energy at 0 K (Hartree): -439.127981
Internal energy at 298.15 K (Hartree): -439.119462
Enthalpy at 298.15 K (Hartree): -439.118517
Free energy at 298.15 K (Hartree): -439.161521
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1777.0257943571
Atomization energy at 298.15 K (kcal/mol): -1787.677759632
Atomization enthalpy at 298.15 K (kcal/mol): -1797.753044136
Atomization free energy at 298.15 K (kcal/mol): -1654.9388983351