Molecule SMILES: COC1(C)CCCC1O
Rotational constants A, B, C (GHz): 1.99787, 1.52137, 1.25643
Dipole moment mu (Debye): 2.3694
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1185.7331
Zero-point vibrational energy (Hartree): 0.205282
Internal energy at 0 K (Hartree): -425.436304
Internal energy at 298.15 K (Hartree): -425.426375
Enthalpy at 298.15 K (Hartree): -425.425431
Free energy at 298.15 K (Hartree): -425.471507
Heat capacity at 298.15 K (cal/mol K): 37.625
Atomization energy at 0 K (kcal/mol): -2118.4201832801
Atomization energy at 298.15 K (kcal/mol): -2132.6307520941
Atomization enthalpy at 298.15 K (kcal/mol): -2145.671644132
Atomization free energy at 298.15 K (kcal/mol): -1964.2575372141