Molecule SMILES: CC1(C)C2CCOC12
Rotational constants A, B, C (GHz): 3.74315, 1.64827, 1.62872
Dipole moment mu (Debye): 1.4121
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 930.5108
Zero-point vibrational energy (Hartree): 0.177404
Internal energy at 0 K (Hartree): -348.999571
Internal energy at 298.15 K (Hartree): -348.991534
Enthalpy at 298.15 K (Hartree): -348.99059
Free energy at 298.15 K (Hartree): -349.031482
Heat capacity at 298.15 K (cal/mol K): 30.906
Atomization energy at 0 K (kcal/mol): -1885.2328188081
Atomization energy at 298.15 K (kcal/mol): -1897.9649764181
Atomization enthalpy at 298.15 K (kcal/mol): -1909.22750795
Atomization free energy at 298.15 K (kcal/mol): -1751.758516963