Molecule SMILES: C1CC(C1)C2=CCOC2
Rotational constants A, B, C (GHz): 4.39961, 0.91077, 0.86578
Dipole moment mu (Debye): 1.8546
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1424.1134
Zero-point vibrational energy (Hartree): 0.183903
Internal energy at 0 K (Hartree): -387.081893
Internal energy at 298.15 K (Hartree): -387.073401
Enthalpy at 298.15 K (Hartree): -387.072457
Free energy at 298.15 K (Hartree): -387.116027
Heat capacity at 298.15 K (cal/mol K): 31.685
Atomization energy at 0 K (kcal/mol): -2033.042563758
Atomization energy at 298.15 K (kcal/mol): -2046.3783850261
Atomization enthalpy at 298.15 K (kcal/mol): -2058.233285054
Atomization free energy at 298.15 K (kcal/mol): -1891.836096015