Molecule SMILES: CC1CCC(C)OCO1
Rotational constants A, B, C (GHz): 3.0266, 1.17387, 0.91422
Dipole moment mu (Debye): 1.8434
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1360.4851
Zero-point vibrational energy (Hartree): 0.206304
Internal energy at 0 K (Hartree): -425.440207
Internal energy at 298.15 K (Hartree): -425.430866
Enthalpy at 298.15 K (Hartree): -425.429922
Free energy at 298.15 K (Hartree): -425.474106
Heat capacity at 298.15 K (cal/mol K): 35.899
Atomization energy at 0 K (kcal/mol): -2120.8693509071
Atomization energy at 298.15 K (kcal/mol): -2135.4488950131
Atomization enthalpy at 298.15 K (kcal/mol): -2148.489787051
Atomization free energy at 298.15 K (kcal/mol): -1965.8884331051