Molecule SMILES: OCC(O)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.96518, 0.95769, 0.89469
Dipole moment mu (Debye): 2.8271
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1352.4035
Zero-point vibrational energy (Hartree): 0.171922
Internal energy at 0 K (Hartree): -440.188311
Internal energy at 298.15 K (Hartree): -440.179763
Enthalpy at 298.15 K (Hartree): -440.178818
Free energy at 298.15 K (Hartree): -440.222016
Heat capacity at 298.15 K (cal/mol K): 32.746
Atomization energy at 0 K (kcal/mol): -1814.5407924131
Atomization energy at 298.15 K (kcal/mol): -1826.951665415
Atomization enthalpy at 298.15 K (kcal/mol): -1838.212941929
Atomization free energy at 298.15 K (kcal/mol): -1679.186473604