Molecule SMILES: N=C1CCC(=O)CO1
Rotational constants A, B, C (GHz): 4.70644, 1.58926, 1.26085
Dipole moment mu (Debye): 0.6759
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 918.8046
Zero-point vibrational energy (Hartree): 0.119665
Internal energy at 0 K (Hartree): -399.833762
Internal energy at 298.15 K (Hartree): -399.826693
Enthalpy at 298.15 K (Hartree): -399.825749
Free energy at 298.15 K (Hartree): -399.865534
Heat capacity at 298.15 K (cal/mol K): 26.219
Atomization energy at 0 K (kcal/mol): -1496.591394748
Atomization energy at 298.15 K (kcal/mol): -1505.486962332
Atomization enthalpy at 298.15 K (kcal/mol): -1513.784513839
Atomization free energy at 298.15 K (kcal/mol): -1395.893142991