Molecule SMILES: OC1COCC1C1CO1
Rotational constants A, B, C (GHz): 2.68263, 1.42562, 1.08502
Dipole moment mu (Debye): 2.207
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1134.7929
Zero-point vibrational energy (Hartree): 0.160304
Internal energy at 0 K (Hartree): -460.131662
Internal energy at 298.15 K (Hartree): -460.123401
Enthalpy at 298.15 K (Hartree): -460.122456
Free energy at 298.15 K (Hartree): -460.165059
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1791.2639735671
Atomization energy at 298.15 K (kcal/mol): -1802.966388908
Atomization enthalpy at 298.15 K (kcal/mol): -1813.634669417
Atomization free energy at 298.15 K (kcal/mol): -1662.453946119