Molecule SMILES: COC1C(O)C2NC12C
Rotational constants A, B, C (GHz): 2.3629, 1.54087, 1.10394
Dipole moment mu (Debye): 2.6272
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1168.26
Zero-point vibrational energy (Hartree): 0.169926
Internal energy at 0 K (Hartree): -440.230242
Internal energy at 298.15 K (Hartree): -440.22101
Enthalpy at 298.15 K (Hartree): -440.220066
Free energy at 298.15 K (Hartree): -440.263876
Heat capacity at 298.15 K (cal/mol K): 34.746
Atomization energy at 0 K (kcal/mol): -1840.852872292
Atomization energy at 298.15 K (kcal/mol): -1852.834529138
Atomization enthalpy at 298.15 K (kcal/mol): -1864.096433161
Atomization free energy at 298.15 K (kcal/mol): -1705.454000344