Molecule SMILES: OC12CC1NC(=O)OC2
Rotational constants A, B, C (GHz): 3.68672, 1.32977, 1.13934
Dipole moment mu (Debye): 4.6026
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1052.0984
Zero-point vibrational energy (Hartree): 0.125353
Internal energy at 0 K (Hartree): -475.04592
Internal energy at 298.15 K (Hartree): -475.038247
Enthalpy at 298.15 K (Hartree): -475.037303
Free energy at 298.15 K (Hartree): -475.077906
Heat capacity at 298.15 K (cal/mol K): 29.871
Atomization energy at 0 K (kcal/mol): -1589.1985454591
Atomization energy at 298.15 K (kcal/mol): -1598.6036503511
Atomization enthalpy at 298.15 K (kcal/mol): -1607.4935703541
Atomization free energy at 298.15 K (kcal/mol): -1479.251438551