Molecule SMILES: CN1CC(O)C(=O)C=C1
Rotational constants A, B, C (GHz): 3.03316, 1.33275, 0.95839
Dipole moment mu (Debye): 5.3838
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1203.7821
Zero-point vibrational energy (Hartree): 0.148643
Internal energy at 0 K (Hartree): -439.120071
Internal energy at 298.15 K (Hartree): -439.111642
Enthalpy at 298.15 K (Hartree): -439.110697
Free energy at 298.15 K (Hartree): -439.153113
Heat capacity at 298.15 K (cal/mol K): 31.728
Atomization energy at 0 K (kcal/mol): -1772.062198167
Atomization energy at 298.15 K (kcal/mol): -1782.770639252
Atomization enthalpy at 298.15 K (kcal/mol): -1792.845923756
Atomization free energy at 298.15 K (kcal/mol): -1649.662802663