Molecule SMILES: CC1C2OC1(C)CC=C2
Rotational constants A, B, C (GHz): 2.49865, 1.78759, 1.3365
Dipole moment mu (Debye): 1.6333
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1053.2295
Zero-point vibrational energy (Hartree): 0.182848
Internal energy at 0 K (Hartree): -387.090149
Internal energy at 298.15 K (Hartree): -387.081928
Enthalpy at 298.15 K (Hartree): -387.080984
Free energy at 298.15 K (Hartree): -387.12207
Heat capacity at 298.15 K (cal/mol K): 33.496
Atomization energy at 0 K (kcal/mol): -2038.223278062
Atomization energy at 298.15 K (kcal/mol): -2051.729154269
Atomization enthalpy at 298.15 K (kcal/mol): -2063.584054297
Atomization free energy at 298.15 K (kcal/mol): -1895.628132902