Molecule SMILES: CC12OC3C1C1(CN1)C23
Rotational constants A, B, C (GHz): 3.40627, 1.50768, 1.22309
Dipole moment mu (Debye): 1.6896
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1041.2158
Zero-point vibrational energy (Hartree): 0.146952
Internal energy at 0 K (Hartree): -401.825316
Internal energy at 298.15 K (Hartree): -401.817816
Enthalpy at 298.15 K (Hartree): -401.816872
Free energy at 298.15 K (Hartree): -401.856958
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1723.7766356351
Atomization energy at 298.15 K (kcal/mol): -1735.06866009
Atomization enthalpy at 298.15 K (kcal/mol): -1745.144572103
Atomization free energy at 298.15 K (kcal/mol): -1600.754751203