Molecule SMILES: OC1COC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.81352, 1.6224, 1.23326
Dipole moment mu (Debye): 4.4789
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 997.1302
Zero-point vibrational energy (Hartree): 0.126204
Internal energy at 0 K (Hartree): -475.025016
Internal energy at 298.15 K (Hartree): -475.017614
Enthalpy at 298.15 K (Hartree): -475.01667
Free energy at 298.15 K (Hartree): -475.057154
Heat capacity at 298.15 K (cal/mol K): 28.49
Atomization energy at 0 K (kcal/mol): -1576.0810973231
Atomization energy at 298.15 K (kcal/mol): -1585.656257154
Atomization enthalpy at 298.15 K (kcal/mol): -1594.546177157
Atomization free energy at 298.15 K (kcal/mol): -1466.229371783