Molecule SMILES: COC1C2C3NC2C13O
Rotational constants A, B, C (GHz): 3.26613, 1.34984, 1.12021
Dipole moment mu (Debye): 2.3557
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1121.6776
Zero-point vibrational energy (Hartree): 0.146968
Internal energy at 0 K (Hartree): -438.971258
Internal energy at 298.15 K (Hartree): -438.963156
Enthalpy at 298.15 K (Hartree): -438.962212
Free energy at 298.15 K (Hartree): -439.003992
Heat capacity at 298.15 K (cal/mol K): 31.007
Atomization energy at 0 K (kcal/mol): -1678.68070135
Atomization energy at 298.15 K (kcal/mol): -1689.5943378781
Atomization enthalpy at 298.15 K (kcal/mol): -1699.670249891
Atomization free energy at 298.15 K (kcal/mol): -1556.088033074