Molecule SMILES: CC1=C(C)C2(C)OC2C1
Rotational constants A, B, C (GHz): 2.41755, 1.59333, 1.09058
Dipole moment mu (Debye): 1.8891
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1189.7148
Zero-point vibrational energy (Hartree): 0.180642
Internal energy at 0 K (Hartree): -387.104464
Internal energy at 298.15 K (Hartree): -387.095047
Enthalpy at 298.15 K (Hartree): -387.094103
Free energy at 298.15 K (Hartree): -387.137984
Heat capacity at 298.15 K (cal/mol K): 35.827
Atomization energy at 0 K (kcal/mol): -2047.2060693971
Atomization energy at 298.15 K (kcal/mol): -2059.9614448401
Atomization enthalpy at 298.15 K (kcal/mol): -2071.816344868
Atomization free energy at 298.15 K (kcal/mol): -1905.6143111281