Molecule SMILES: CC1C2CC(C)OC12
Rotational constants A, B, C (GHz): 3.43575, 1.6967, 1.60458
Dipole moment mu (Debye): 1.3035
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 938.1309
Zero-point vibrational energy (Hartree): 0.177647
Internal energy at 0 K (Hartree): -349.002232
Internal energy at 298.15 K (Hartree): -348.994309
Enthalpy at 298.15 K (Hartree): -348.993365
Free energy at 298.15 K (Hartree): -349.034268
Heat capacity at 298.15 K (cal/mol K): 30.57
Atomization energy at 0 K (kcal/mol): -1886.902620257
Atomization energy at 298.15 K (kcal/mol): -1899.7063138931
Atomization enthalpy at 298.15 K (kcal/mol): -1910.968845425
Atomization free energy at 298.15 K (kcal/mol): -1753.5067570371