Molecule SMILES: CC1C2CC=CCOC12
Rotational constants A, B, C (GHz): 2.76473, 1.47909, 1.17839
Dipole moment mu (Debye): 0.9133
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1136.2528
Zero-point vibrational energy (Hartree): 0.183932
Internal energy at 0 K (Hartree): -387.075991
Internal energy at 298.15 K (Hartree): -387.067661
Enthalpy at 298.15 K (Hartree): -387.066717
Free energy at 298.15 K (Hartree): -387.108674
Heat capacity at 298.15 K (cal/mol K): 32.73
Atomization energy at 0 K (kcal/mol): -2029.3390056401
Atomization energy at 298.15 K (kcal/mol): -2042.7764833661
Atomization enthalpy at 298.15 K (kcal/mol): -2054.631383394
Atomization free energy at 298.15 K (kcal/mol): -1887.2220223381