Molecule SMILES: CC1(C)CCOC1CO
Rotational constants A, B, C (GHz): 2.17775, 1.37065, 1.06366
Dipole moment mu (Debye): 2.6444
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1262.2202
Zero-point vibrational energy (Hartree): 0.205325
Internal energy at 0 K (Hartree): -425.436531
Internal energy at 298.15 K (Hartree): -425.426538
Enthalpy at 298.15 K (Hartree): -425.425594
Free energy at 298.15 K (Hartree): -425.471467
Heat capacity at 298.15 K (cal/mol K): 37.526
Atomization energy at 0 K (kcal/mol): -2118.5626278231
Atomization energy at 298.15 K (kcal/mol): -2132.7330360611
Atomization enthalpy at 298.15 K (kcal/mol): -2145.773928099
Atomization free energy at 298.15 K (kcal/mol): -1964.2324368541