Molecule SMILES: COCC1=CCC(=O)N1
Rotational constants A, B, C (GHz): 3.9783, 0.89071, 0.75072
Dipole moment mu (Debye): 4.4797
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1502.2928
Zero-point vibrational energy (Hartree): 0.1471
Internal energy at 0 K (Hartree): -439.121761
Internal energy at 298.15 K (Hartree): -439.112779
Enthalpy at 298.15 K (Hartree): -439.111835
Free energy at 298.15 K (Hartree): -439.156177
Heat capacity at 298.15 K (cal/mol K): 32.42
Atomization energy at 0 K (kcal/mol): -1773.1226883771
Atomization energy at 298.15 K (kcal/mol): -1783.484116985
Atomization enthalpy at 298.15 K (kcal/mol): -1793.560028998
Atomization free energy at 298.15 K (kcal/mol): -1651.5854902391