Molecule SMILES: OC1CCC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.98444, 1.39701, 0.98904
Dipole moment mu (Debye): 1.3602
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1130.5137
Zero-point vibrational energy (Hartree): 0.124878
Internal energy at 0 K (Hartree): -475.075924
Internal energy at 298.15 K (Hartree): -475.068003
Enthalpy at 298.15 K (Hartree): -475.067059
Free energy at 298.15 K (Hartree): -475.108781
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1608.0263254951
Atomization energy at 298.15 K (kcal/mol): -1617.275808155
Atomization enthalpy at 298.15 K (kcal/mol): -1626.165728158
Atomization free energy at 298.15 K (kcal/mol): -1498.6257789261