Molecule SMILES: COC1C2NC(=O)C12O
Rotational constants A, B, C (GHz): 2.16096, 1.50288, 1.38166
Dipole moment mu (Debye): 2.6538
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1041.9852
Zero-point vibrational energy (Hartree): 0.122772
Internal energy at 0 K (Hartree): -474.988359
Internal energy at 298.15 K (Hartree): -474.979712
Enthalpy at 298.15 K (Hartree): -474.978768
Free energy at 298.15 K (Hartree): -475.02187
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1553.0784999101
Atomization energy at 298.15 K (kcal/mol): -1561.872411036
Atomization enthalpy at 298.15 K (kcal/mol): -1570.762331039
Atomization free energy at 298.15 K (kcal/mol): -1444.088344227