Molecule SMILES: CC1C=CCOC1(C)C
Rotational constants A, B, C (GHz): 2.0541, 1.75388, 1.32064
Dipole moment mu (Debye): 1.068
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1126.394
Zero-point vibrational energy (Hartree): 0.20535
Internal energy at 0 K (Hartree): -388.308166
Internal energy at 298.15 K (Hartree): -388.298883
Enthalpy at 298.15 K (Hartree): -388.297939
Free energy at 298.15 K (Hartree): -388.341111
Heat capacity at 298.15 K (cal/mol K): 37.161
Atomization energy at 0 K (kcal/mol): -2174.6882878011
Atomization energy at 298.15 K (kcal/mol): -2189.3048549381
Atomization enthalpy at 298.15 K (kcal/mol): -2202.345746976
Atomization free energy at 298.15 K (kcal/mol): -2019.3647500851