Molecule SMILES: CC1C2OCC(C)C12
Rotational constants A, B, C (GHz): 2.69417, 2.10362, 1.68618
Dipole moment mu (Debye): 1.4592
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 900.5966
Zero-point vibrational energy (Hartree): 0.17806
Internal energy at 0 K (Hartree): -348.994377
Internal energy at 298.15 K (Hartree): -348.986403
Enthalpy at 298.15 K (Hartree): -348.985459
Free energy at 298.15 K (Hartree): -349.026363
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1881.973537062
Atomization energy at 298.15 K (kcal/mol): -1894.745227739
Atomization enthalpy at 298.15 K (kcal/mol): -1906.007759271
Atomization free energy at 298.15 K (kcal/mol): -1748.546298392