Molecule SMILES: CCC1COC1C(C)O
Rotational constants A, B, C (GHz): 2.73118, 1.07024, 0.92499
Dipole moment mu (Debye): 1.6255
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1412.6009
Zero-point vibrational energy (Hartree): 0.20465
Internal energy at 0 K (Hartree): -425.415978
Internal energy at 298.15 K (Hartree): -425.405794
Enthalpy at 298.15 K (Hartree): -425.40485
Free energy at 298.15 K (Hartree): -425.451319
Heat capacity at 298.15 K (cal/mol K): 37.617
Atomization energy at 0 K (kcal/mol): -2105.6654353461
Atomization energy at 298.15 K (kcal/mol): -2119.7159893651
Atomization enthalpy at 298.15 K (kcal/mol): -2132.7568814031
Atomization free energy at 298.15 K (kcal/mol): -1951.589385522