Molecule SMILES: CC1=C(C)C2OC2CC1
Rotational constants A, B, C (GHz): 2.35918, 1.62628, 1.08859
Dipole moment mu (Debye): 1.8017
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1180.6257
Zero-point vibrational energy (Hartree): 0.182669
Internal energy at 0 K (Hartree): -387.101226
Internal energy at 298.15 K (Hartree): -387.092341
Enthalpy at 298.15 K (Hartree): -387.091397
Free energy at 298.15 K (Hartree): -387.134484
Heat capacity at 298.15 K (cal/mol K): 34.075
Atomization energy at 0 K (kcal/mol): -2045.174195255
Atomization energy at 298.15 K (kcal/mol): -2058.263405486
Atomization enthalpy at 298.15 K (kcal/mol): -2070.118305514
Atomization free energy at 298.15 K (kcal/mol): -1903.418029628