Molecule SMILES: CC1OCC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.8044, 1.37893, 0.96173
Dipole moment mu (Debye): 5.62
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1201.5525
Zero-point vibrational energy (Hartree): 0.147927
Internal energy at 0 K (Hartree): -439.120385
Internal energy at 298.15 K (Hartree): -439.111769
Enthalpy at 298.15 K (Hartree): -439.110825
Free energy at 298.15 K (Hartree): -439.153482
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -1772.2592359931
Atomization energy at 298.15 K (kcal/mol): -1782.850332895
Atomization enthalpy at 298.15 K (kcal/mol): -1792.926244908
Atomization free energy at 298.15 K (kcal/mol): -1649.894353484