Molecule SMILES: CC1C(C)C1C1COC1
Rotational constants A, B, C (GHz): 2.78211, 1.04056, 0.87762
Dipole moment mu (Debye): 2.124
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1428.3525
Zero-point vibrational energy (Hartree): 0.205191
Internal energy at 0 K (Hartree): -388.256702
Internal energy at 298.15 K (Hartree): -388.246751
Enthalpy at 298.15 K (Hartree): -388.245807
Free energy at 298.15 K (Hartree): -388.292339
Heat capacity at 298.15 K (cal/mol K): 36.168
Atomization energy at 0 K (kcal/mol): -2142.3941646251
Atomization energy at 298.15 K (kcal/mol): -2156.5915557501
Atomization enthalpy at 298.15 K (kcal/mol): -2169.632447788
Atomization free energy at 298.15 K (kcal/mol): -1988.7598811371