Molecule SMILES: CC1C2C3OC4C1C2C34
Rotational constants A, B, C (GHz): 2.94728, 1.985, 1.75702
Dipole moment mu (Debye): 1.6092
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 878.8935
Zero-point vibrational energy (Hartree): 0.161433
Internal energy at 0 K (Hartree): -385.813458
Internal energy at 298.15 K (Hartree): -385.806975
Enthalpy at 298.15 K (Hartree): -385.806031
Free energy at 298.15 K (Hartree): -385.843928
Heat capacity at 298.15 K (cal/mol K): 27.663
Atomization energy at 0 K (kcal/mol): -1864.9398052571
Atomization energy at 298.15 K (kcal/mol): -1877.7591866181
Atomization enthalpy at 298.15 K (kcal/mol): -1888.428094636
Atomization free energy at 298.15 K (kcal/mol): -1734.8051063101