Molecule SMILES: C1CN1C12CC1OC2
Rotational constants A, B, C (GHz): 4.43481, 1.70549, 1.49872
Dipole moment mu (Debye): 1.8557
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 878.1438
Zero-point vibrational energy (Hartree): 0.142277
Internal energy at 0 K (Hartree): -363.773292
Internal energy at 298.15 K (Hartree): -363.766327
Enthalpy at 298.15 K (Hartree): -363.765383
Free energy at 298.15 K (Hartree): -363.804498
Heat capacity at 298.15 K (cal/mol K): 26.992
Atomization energy at 0 K (kcal/mol): -1594.9791583671
Atomization energy at 298.15 K (kcal/mol): -1605.717719884
Atomization enthalpy at 298.15 K (kcal/mol): -1615.201263401
Atomization free energy at 298.15 K (kcal/mol): -1480.810798416