Molecule SMILES: CC1C=CC2(C)OC12C
Rotational constants A, B, C (GHz): 2.48231, 1.67306, 1.21743
Dipole moment mu (Debye): 1.7265
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1119.8667
Zero-point vibrational energy (Hartree): 0.180637
Internal energy at 0 K (Hartree): -387.10024
Internal energy at 298.15 K (Hartree): -387.090952
Enthalpy at 298.15 K (Hartree): -387.090008
Free energy at 298.15 K (Hartree): -387.133464
Heat capacity at 298.15 K (cal/mol K): 35.876
Atomization energy at 0 K (kcal/mol): -2044.555471381
Atomization energy at 298.15 K (kcal/mol): -2057.3917954851
Atomization enthalpy at 298.15 K (kcal/mol): -2069.246695513
Atomization free energy at 298.15 K (kcal/mol): -1902.7779704481