Molecule SMILES: CCC1(O)CC2COC12
Rotational constants A, B, C (GHz): 2.85467, 1.27406, 1.16388
Dipole moment mu (Debye): 2.1872
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1182.3951
Zero-point vibrational energy (Hartree): 0.181612
Internal energy at 0 K (Hartree): -424.192503
Internal energy at 298.15 K (Hartree): -424.18348
Enthalpy at 298.15 K (Hartree): -424.182535
Free energy at 298.15 K (Hartree): -424.22617
Heat capacity at 298.15 K (cal/mol K): 34.563
Atomization energy at 0 K (kcal/mol): -1965.7754814851
Atomization energy at 298.15 K (kcal/mol): -1978.777467965
Atomization enthalpy at 298.15 K (kcal/mol): -1990.631740484
Atomization free energy at 298.15 K (kcal/mol): -1824.0199433671