Molecule SMILES: CC1=CC2OCC2(C)C1
Rotational constants A, B, C (GHz): 2.80018, 1.3878, 1.14015
Dipole moment mu (Debye): 2.2137
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1179.6663
Zero-point vibrational energy (Hartree): 0.182547
Internal energy at 0 K (Hartree): -387.097481
Internal energy at 298.15 K (Hartree): -387.088832
Enthalpy at 298.15 K (Hartree): -387.087887
Free energy at 298.15 K (Hartree): -387.130506
Heat capacity at 298.15 K (cal/mol K): 33.531
Atomization energy at 0 K (kcal/mol): -2042.8241740501
Atomization energy at 298.15 K (kcal/mol): -2056.0614764051
Atomization enthalpy at 298.15 K (kcal/mol): -2067.915748924
Atomization free energy at 298.15 K (kcal/mol): -1900.9217988261