Molecule SMILES: CC1C=CCC2(C)OC12
Rotational constants A, B, C (GHz): 2.67412, 1.534, 1.11619
Dipole moment mu (Debye): 1.6962
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1168.0542
Zero-point vibrational energy (Hartree): 0.182537
Internal energy at 0 K (Hartree): -387.103149
Internal energy at 298.15 K (Hartree): -387.094462
Enthalpy at 298.15 K (Hartree): -387.093518
Free energy at 298.15 K (Hartree): -387.136022
Heat capacity at 298.15 K (cal/mol K): 34.055
Atomization energy at 0 K (kcal/mol): -2046.380895062
Atomization energy at 298.15 K (kcal/mol): -2059.5943520751
Atomization enthalpy at 298.15 K (kcal/mol): -2071.449252103
Atomization free energy at 298.15 K (kcal/mol): -1904.3831384701