Molecule SMILES: COC1CC=CC1(C)O
Rotational constants A, B, C (GHz): 2.23265, 1.47677, 1.11589
Dipole moment mu (Debye): 0.9167
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1198.1024
Zero-point vibrational energy (Hartree): 0.180523
Internal energy at 0 K (Hartree): -424.226321
Internal energy at 298.15 K (Hartree): -424.216519
Enthalpy at 298.15 K (Hartree): -424.215575
Free energy at 298.15 K (Hartree): -424.260827
Heat capacity at 298.15 K (cal/mol K): 36.59
Atomization energy at 0 K (kcal/mol): -1986.9965808471
Atomization energy at 298.15 K (kcal/mol): -1999.509737816
Atomization enthalpy at 298.15 K (kcal/mol): -2011.364637844
Atomization free energy at 298.15 K (kcal/mol): -1845.76752278