Molecule SMILES: OC1C2OC1C2C1CC1
Rotational constants A, B, C (GHz): 3.60998, 1.1452, 1.00383
Dipole moment mu (Debye): 2.0261
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1219.4452
Zero-point vibrational energy (Hartree): 0.1594
Internal energy at 0 K (Hartree): -422.931792
Internal energy at 298.15 K (Hartree): -422.923963
Enthalpy at 298.15 K (Hartree): -422.923019
Free energy at 298.15 K (Hartree): -422.96458
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1802.5196025
Atomization energy at 298.15 K (kcal/mol): -1814.4937292381
Atomization enthalpy at 298.15 K (kcal/mol): -1825.162637256
Atomization free energy at 298.15 K (kcal/mol): -1673.583445743