Molecule SMILES: CC1N2C(=O)OCC12C
Rotational constants A, B, C (GHz): 2.42787, 1.61578, 1.37742
Dipole moment mu (Debye): 5.1558
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1033.1757
Zero-point vibrational energy (Hartree): 0.147491
Internal energy at 0 K (Hartree): -439.114857
Internal energy at 298.15 K (Hartree): -439.106454
Enthalpy at 298.15 K (Hartree): -439.10551
Free energy at 298.15 K (Hartree): -439.147599
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -1768.790366241
Atomization energy at 298.15 K (kcal/mol): -1779.51512256
Atomization enthalpy at 298.15 K (kcal/mol): -1789.591034573
Atomization free energy at 298.15 K (kcal/mol): -1646.202718037