Molecule SMILES: CN1C2CC2OC1=O
Rotational constants A, B, C (GHz): 3.35643, 2.36879, 1.55588
Dipole moment mu (Debye): 4.6984
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 806.594
Zero-point vibrational energy (Hartree): 0.119875
Internal energy at 0 K (Hartree): -399.827973
Internal energy at 298.15 K (Hartree): -399.821024
Enthalpy at 298.15 K (Hartree): -399.82008
Free energy at 298.15 K (Hartree): -399.859243
Heat capacity at 298.15 K (cal/mol K): 25.716
Atomization energy at 0 K (kcal/mol): -1492.958745147
Atomization energy at 298.15 K (kcal/mol): -1501.9296138111
Atomization enthalpy at 298.15 K (kcal/mol): -1510.227165318
Atomization free energy at 298.15 K (kcal/mol): -1391.945483872