Molecule SMILES: COc1c[nH]nc1CO
Rotational constants A, B, C (GHz): 2.17662, 1.46193, 0.93486
Dipole moment mu (Debye): 4.1063
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1241.4076
Zero-point vibrational energy (Hartree): 0.136585
Internal energy at 0 K (Hartree): -455.140812
Internal energy at 298.15 K (Hartree): -455.131787
Enthalpy at 298.15 K (Hartree): -455.130843
Free energy at 298.15 K (Hartree): -455.175646
Heat capacity at 298.15 K (cal/mol K): 32.111
Atomization energy at 0 K (kcal/mol): -1636.473190992
Atomization energy at 298.15 K (kcal/mol): -1645.91845646
Atomization enthalpy at 298.15 K (kcal/mol): -1655.4013724681
Atomization free energy at 298.15 K (kcal/mol): -1521.575665583