Molecule SMILES: CC1OCCCC1(C)O
Rotational constants A, B, C (GHz): 2.0939, 1.65362, 1.19783
Dipole moment mu (Debye): 1.8905
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1162.9092
Zero-point vibrational energy (Hartree): 0.205391
Internal energy at 0 K (Hartree): -425.44709
Internal energy at 298.15 K (Hartree): -425.437555
Enthalpy at 298.15 K (Hartree): -425.436611
Free energy at 298.15 K (Hartree): -425.480398
Heat capacity at 298.15 K (cal/mol K): 37.643
Atomization energy at 0 K (kcal/mol): -2125.1884953541
Atomization energy at 298.15 K (kcal/mol): -2139.646302714
Atomization enthalpy at 298.15 K (kcal/mol): -2152.687194752
Atomization free energy at 298.15 K (kcal/mol): -1969.836719733