Molecule SMILES: COCC12CCC1OC2
Rotational constants A, B, C (GHz): 3.4289, 1.0319, 0.91453
Dipole moment mu (Debye): 2.2317
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1363.7613
Zero-point vibrational energy (Hartree): 0.181882
Internal energy at 0 K (Hartree): -424.177588
Internal energy at 298.15 K (Hartree): -424.168467
Enthalpy at 298.15 K (Hartree): -424.167523
Free energy at 298.15 K (Hartree): -424.21227
Heat capacity at 298.15 K (cal/mol K): 33.252
Atomization energy at 0 K (kcal/mol): -1956.4161847501
Atomization energy at 298.15 K (kcal/mol): -1969.3566753481
Atomization enthalpy at 298.15 K (kcal/mol): -1981.211575376
Atomization free energy at 298.15 K (kcal/mol): -1815.2975682671