Molecule SMILES: OC1CC2CC1OCO2
Rotational constants A, B, C (GHz): 2.42795, 1.82938, 1.62453
Dipole moment mu (Debye): 3.0211
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 934.164
Zero-point vibrational energy (Hartree): 0.162507
Internal energy at 0 K (Hartree): -460.16364
Internal energy at 298.15 K (Hartree): -460.156486
Enthalpy at 298.15 K (Hartree): -460.155542
Free energy at 298.15 K (Hartree): -460.19476
Heat capacity at 298.15 K (cal/mol K): 29.552
Atomization energy at 0 K (kcal/mol): -1811.3304563691
Atomization energy at 298.15 K (kcal/mol): -1823.727524173
Atomization enthalpy at 298.15 K (kcal/mol): -1834.3964321911
Atomization free energy at 298.15 K (kcal/mol): -1681.0915909281