Molecule SMILES: CC1OC2C1C2(C)C
Rotational constants A, B, C (GHz): 4.18553, 1.4867, 1.37898
Dipole moment mu (Debye): 1.5599
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1015.7779
Zero-point vibrational energy (Hartree): 0.175372
Internal energy at 0 K (Hartree): -348.974477
Internal energy at 298.15 K (Hartree): -348.96599
Enthalpy at 298.15 K (Hartree): -348.965046
Free energy at 298.15 K (Hartree): -349.006632
Heat capacity at 298.15 K (cal/mol K): 32.601
Atomization energy at 0 K (kcal/mol): -1869.486107962
Atomization energy at 298.15 K (kcal/mol): -1881.935886522
Atomization enthalpy at 298.15 K (kcal/mol): -1893.198418054
Atomization free energy at 298.15 K (kcal/mol): -1736.164918313