Molecule SMILES: C1COC2(CC2)CC=C1
Rotational constants A, B, C (GHz): 2.78886, 1.48758, 1.14218
Dipole moment mu (Debye): 0.9201
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1143.4923
Zero-point vibrational energy (Hartree): 0.183918
Internal energy at 0 K (Hartree): -387.079485
Internal energy at 298.15 K (Hartree): -387.071338
Enthalpy at 298.15 K (Hartree): -387.070394
Free energy at 298.15 K (Hartree): -387.112036
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -2031.531522086
Atomization energy at 298.15 K (kcal/mol): -2045.0838339591
Atomization enthalpy at 298.15 K (kcal/mol): -2056.938733987
Atomization free energy at 298.15 K (kcal/mol): -1889.3317075961