Molecule SMILES: COC12CC1(O)C1NC21
Rotational constants A, B, C (GHz): 2.52727, 1.57139, 1.25054
Dipole moment mu (Debye): 2.5275
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1067.6677
Zero-point vibrational energy (Hartree): 0.146643
Internal energy at 0 K (Hartree): -438.995533
Internal energy at 298.15 K (Hartree): -438.987079
Enthalpy at 298.15 K (Hartree): -438.986135
Free energy at 298.15 K (Hartree): -439.028618
Heat capacity at 298.15 K (cal/mol K): 32.171
Atomization energy at 0 K (kcal/mol): -1693.9134823251
Atomization energy at 298.15 K (kcal/mol): -1704.6062356851
Atomization enthalpy at 298.15 K (kcal/mol): -1714.682147698
Atomization free energy at 298.15 K (kcal/mol): -1571.541069708