Molecule SMILES: CN=C1CCC(=O)O1
Rotational constants A, B, C (GHz): 4.23273, 1.54719, 1.16112
Dipole moment mu (Debye): 2.4306
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 996.9918
Zero-point vibrational energy (Hartree): 0.11879
Internal energy at 0 K (Hartree): -399.858087
Internal energy at 298.15 K (Hartree): -399.850395
Enthalpy at 298.15 K (Hartree): -399.849451
Free energy at 298.15 K (Hartree): -399.891018
Heat capacity at 298.15 K (cal/mol K): 26.89
Atomization energy at 0 K (kcal/mol): -1511.8555511731
Atomization energy at 298.15 K (kcal/mol): -1520.36018065
Atomization enthalpy at 298.15 K (kcal/mol): -1528.657732157
Atomization free energy at 298.15 K (kcal/mol): -1411.884582347