Molecule SMILES: CC1C2COC1(C)C=C2
Rotational constants A, B, C (GHz): 2.18147, 2.01044, 1.58602
Dipole moment mu (Debye): 1.3333
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 989.8954
Zero-point vibrational energy (Hartree): 0.183495
Internal energy at 0 K (Hartree): -387.100087
Internal energy at 298.15 K (Hartree): -387.092026
Enthalpy at 298.15 K (Hartree): -387.091082
Free energy at 298.15 K (Hartree): -387.131832
Heat capacity at 298.15 K (cal/mol K): 33.06
Atomization energy at 0 K (kcal/mol): -2044.459462504
Atomization energy at 298.15 K (kcal/mol): -2058.065740151
Atomization enthalpy at 298.15 K (kcal/mol): -2069.920640179
Atomization free energy at 298.15 K (kcal/mol): -1901.75387576