Molecule SMILES: COC1COCC=C1C
Rotational constants A, B, C (GHz): 2.35122, 1.41673, 0.93312
Dipole moment mu (Debye): 0.667
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1294.6531
Zero-point vibrational energy (Hartree): 0.181877
Internal energy at 0 K (Hartree): -424.222037
Internal energy at 298.15 K (Hartree): -424.212555
Enthalpy at 298.15 K (Hartree): -424.211611
Free energy at 298.15 K (Hartree): -424.256619
Heat capacity at 298.15 K (cal/mol K): 34.741
Atomization energy at 0 K (kcal/mol): -1984.3083322911
Atomization energy at 298.15 K (kcal/mol): -1997.02229214
Atomization enthalpy at 298.15 K (kcal/mol): -2008.877192168
Atomization free energy at 298.15 K (kcal/mol): -1843.1269649081