Molecule SMILES: CC12OC1CNC2=O
Rotational constants A, B, C (GHz): 2.79307, 2.67331, 1.60419
Dipole moment mu (Debye): 3.8106
Isotropic polarizability alpha (Bohr^3): 61.07
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 801.2029
Zero-point vibrational energy (Hartree): 0.119385
Internal energy at 0 K (Hartree): -399.827557
Internal energy at 298.15 K (Hartree): -399.820382
Enthalpy at 298.15 K (Hartree): -399.819438
Free energy at 298.15 K (Hartree): -399.858763
Heat capacity at 298.15 K (cal/mol K): 26.821
Atomization energy at 0 K (kcal/mol): -1492.6977014031
Atomization energy at 298.15 K (kcal/mol): -1501.526753033
Atomization enthalpy at 298.15 K (kcal/mol): -1509.82430454
Atomization free energy at 298.15 K (kcal/mol): -1391.644279552