Molecule SMILES: C1OC1C1CC2COC12
Rotational constants A, B, C (GHz): 3.83934, 1.12209, 1.00209
Dipole moment mu (Debye): 3.1666
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1222.3304
Zero-point vibrational energy (Hartree): 0.159922
Internal energy at 0 K (Hartree): -422.960922
Internal energy at 298.15 K (Hartree): -422.953125
Enthalpy at 298.15 K (Hartree): -422.95218
Free energy at 298.15 K (Hartree): -422.99398
Heat capacity at 298.15 K (cal/mol K): 29.572
Atomization energy at 0 K (kcal/mol): -1820.7989396701
Atomization energy at 298.15 K (kcal/mol): -1832.7931466961
Atomization enthalpy at 298.15 K (kcal/mol): -1843.461427205
Atomization free energy at 298.15 K (kcal/mol): -1692.0322103431