Molecule SMILES: CC12NC1C(O)CC2O
Rotational constants A, B, C (GHz): 2.55068, 1.45796, 1.11423
Dipole moment mu (Debye): 2.3051
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1144.4509
Zero-point vibrational energy (Hartree): 0.171679
Internal energy at 0 K (Hartree): -440.274019
Internal energy at 298.15 K (Hartree): -440.265217
Enthalpy at 298.15 K (Hartree): -440.264272
Free energy at 298.15 K (Hartree): -440.307178
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -1868.3233337851
Atomization energy at 298.15 K (kcal/mol): -1880.574819501
Atomization enthalpy at 298.15 K (kcal/mol): -1891.836096015
Atomization free energy at 298.15 K (kcal/mol): -1732.626395062