Molecule SMILES: CC1C=CC(C)C2OC12
Rotational constants A, B, C (GHz): 2.94098, 1.41732, 1.12678
Dipole moment mu (Debye): 1.6315
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1171.9757
Zero-point vibrational energy (Hartree): 0.183145
Internal energy at 0 K (Hartree): -387.096403
Internal energy at 298.15 K (Hartree): -387.087837
Enthalpy at 298.15 K (Hartree): -387.086893
Free energy at 298.15 K (Hartree): -387.129392
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -2042.1477193481
Atomization energy at 298.15 K (kcal/mol): -2055.4371049501
Atomization enthalpy at 298.15 K (kcal/mol): -2067.292004978
Atomization free energy at 298.15 K (kcal/mol): -1900.2227538001