Molecule SMILES: COC1CC(C)=CCO1
Rotational constants A, B, C (GHz): 3.27996, 1.0892, 0.8548
Dipole moment mu (Debye): 1.4359
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1400.2566
Zero-point vibrational energy (Hartree): 0.181871
Internal energy at 0 K (Hartree): -424.236219
Internal energy at 298.15 K (Hartree): -424.226877
Enthalpy at 298.15 K (Hartree): -424.225933
Free energy at 298.15 K (Hartree): -424.270289
Heat capacity at 298.15 K (cal/mol K): 34.67
Atomization energy at 0 K (kcal/mol): -1993.2076649291
Atomization energy at 298.15 K (kcal/mol): -2006.009476038
Atomization enthalpy at 298.15 K (kcal/mol): -2017.864376066
Atomization free energy at 298.15 K (kcal/mol): -1851.705012938