Molecule SMILES: CC1OC23CC4C2C1C34
Rotational constants A, B, C (GHz): 4.03807, 1.56772, 1.41272
Dipole moment mu (Debye): 1.2947
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 975.5237
Zero-point vibrational energy (Hartree): 0.1604
Internal energy at 0 K (Hartree): -385.796366
Internal energy at 298.15 K (Hartree): -385.789581
Enthalpy at 298.15 K (Hartree): -385.788637
Free energy at 298.15 K (Hartree): -385.827131
Heat capacity at 298.15 K (cal/mol K): 28.638
Atomization energy at 0 K (kcal/mol): -1854.214421429
Atomization energy at 298.15 K (kcal/mol): -1866.844295072
Atomization enthalpy at 298.15 K (kcal/mol): -1877.51320309
Atomization free energy at 298.15 K (kcal/mol): -1724.264837637