Molecule SMILES: CC1OC2C(C)CC=C12
Rotational constants A, B, C (GHz): 2.733, 1.43657, 1.23311
Dipole moment mu (Debye): 1.3366
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1135.7997
Zero-point vibrational energy (Hartree): 0.182706
Internal energy at 0 K (Hartree): -387.06977
Internal energy at 298.15 K (Hartree): -387.061162
Enthalpy at 298.15 K (Hartree): -387.060218
Free energy at 298.15 K (Hartree): -387.102723
Heat capacity at 298.15 K (cal/mol K): 33.41
Atomization energy at 0 K (kcal/mol): -2025.4352721511
Atomization energy at 298.15 K (kcal/mol): -2038.6983023751
Atomization enthalpy at 298.15 K (kcal/mol): -2050.553202403
Atomization free energy at 298.15 K (kcal/mol): -1883.487716279