Molecule SMILES: COC1(C)CC=CC1C
Rotational constants A, B, C (GHz): 2.31067, 1.45156, 1.20896
Dipole moment mu (Debye): 0.9953
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1192.4851
Zero-point vibrational energy (Hartree): 0.204601
Internal energy at 0 K (Hartree): -388.298497
Internal energy at 298.15 K (Hartree): -388.288745
Enthalpy at 298.15 K (Hartree): -388.287801
Free energy at 298.15 K (Hartree): -388.332498
Heat capacity at 298.15 K (cal/mol K): 37.515
Atomization energy at 0 K (kcal/mol): -2168.62090328
Atomization energy at 298.15 K (kcal/mol): -2182.943168696
Atomization enthalpy at 298.15 K (kcal/mol): -2195.984060734
Atomization free energy at 298.15 K (kcal/mol): -2013.9600150681