Molecule SMILES: CC1OC2CC(C)=CC12
Rotational constants A, B, C (GHz): 2.90642, 1.33238, 1.13259
Dipole moment mu (Debye): 1.5607
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1191.877
Zero-point vibrational energy (Hartree): 0.182907
Internal energy at 0 K (Hartree): -387.102533
Internal energy at 298.15 K (Hartree): -387.094011
Enthalpy at 298.15 K (Hartree): -387.093067
Free energy at 298.15 K (Hartree): -387.135492
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -2045.994349518
Atomization energy at 298.15 K (kcal/mol): -2059.3113455161
Atomization enthalpy at 298.15 K (kcal/mol): -2071.166245544
Atomization free energy at 298.15 K (kcal/mol): -1904.0505587