Molecule SMILES: CC1(C)C2OC2C1(C)C
Rotational constants A, B, C (GHz): 1.85653, 1.78711, 1.48171
Dipole moment mu (Debye): 1.785
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1103.0323
Zero-point vibrational energy (Hartree): 0.202895
Internal energy at 0 K (Hartree): -388.263775
Internal energy at 298.15 K (Hartree): -388.25394
Enthalpy at 298.15 K (Hartree): -388.252995
Free energy at 298.15 K (Hartree): -388.297209
Heat capacity at 298.15 K (cal/mol K): 38.73
Atomization energy at 0 K (kcal/mol): -2146.8325357821
Atomization energy at 298.15 K (kcal/mol): -2161.1027179511
Atomization enthalpy at 298.15 K (kcal/mol): -2174.14298248
Atomization free energy at 298.15 K (kcal/mol): -1991.8158499671