Molecule SMILES: COC1CC(C)OC1=N
Rotational constants A, B, C (GHz): 2.2603, 1.49936, 1.15548
Dipole moment mu (Debye): 2.0647
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1166.5803
Zero-point vibrational energy (Hartree): 0.170964
Internal energy at 0 K (Hartree): -440.30317
Internal energy at 298.15 K (Hartree): -440.294019
Enthalpy at 298.15 K (Hartree): -440.293075
Free energy at 298.15 K (Hartree): -440.337115
Heat capacity at 298.15 K (cal/mol K): 33.868
Atomization energy at 0 K (kcal/mol): -1886.6158486441
Atomization energy at 298.15 K (kcal/mol): -1898.648333719
Atomization enthalpy at 298.15 K (kcal/mol): -1909.910237742
Atomization free energy at 298.15 K (kcal/mol): -1751.412131995