Molecule SMILES: C1CC2(C1)CC1OCC21
Rotational constants A, B, C (GHz): 3.70654, 1.24465, 1.15726
Dipole moment mu (Debye): 1.7936
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1150.1988
Zero-point vibrational energy (Hartree): 0.183749
Internal energy at 0 K (Hartree): -387.042306
Internal energy at 298.15 K (Hartree): -387.034489
Enthalpy at 298.15 K (Hartree): -387.033545
Free energy at 298.15 K (Hartree): -387.074915
Heat capacity at 298.15 K (cal/mol K): 30.951
Atomization energy at 0 K (kcal/mol): -2008.2013649751
Atomization energy at 298.15 K (kcal/mol): -2021.9607548181
Atomization enthalpy at 298.15 K (kcal/mol): -2033.815654846
Atomization free energy at 298.15 K (kcal/mol): -1866.037946007