Molecule SMILES: CC1(C)OC1CCCO
Rotational constants A, B, C (GHz): 4.6271, 0.59567, 0.56992
Dipole moment mu (Debye): 2.7979
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 2022.0879
Zero-point vibrational energy (Hartree): 0.20239
Internal energy at 0 K (Hartree): -425.41559
Internal energy at 298.15 K (Hartree): -425.404412
Enthalpy at 298.15 K (Hartree): -425.403468
Free energy at 298.15 K (Hartree): -425.452718
Heat capacity at 298.15 K (cal/mol K): 39.814
Atomization energy at 0 K (kcal/mol): -2105.4219618541
Atomization energy at 298.15 K (kcal/mol): -2118.848771927
Atomization enthalpy at 298.15 K (kcal/mol): -2131.889663965
Atomization free energy at 298.15 K (kcal/mol): -1952.467270613