Molecule SMILES: CC1CC2(C)CCOC12
Rotational constants A, B, C (GHz): 2.24596, 1.69512, 1.24637
Dipole moment mu (Debye): 1.4282
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1139.3195
Zero-point vibrational energy (Hartree): 0.206674
Internal energy at 0 K (Hartree): -388.299833
Internal energy at 298.15 K (Hartree): -388.290989
Enthalpy at 298.15 K (Hartree): -388.290045
Free energy at 298.15 K (Hartree): -388.33289
Heat capacity at 298.15 K (cal/mol K): 34.911
Atomization energy at 0 K (kcal/mol): -2169.459255304
Atomization energy at 298.15 K (kcal/mol): -2184.3512988921
Atomization enthalpy at 298.15 K (kcal/mol): -2197.39219093
Atomization free energy at 298.15 K (kcal/mol): -2014.2059985961