Molecule SMILES: OCC12C3CC1=CCN23
Rotational constants A, B, C (GHz): 2.72465, 1.61554, 1.41924
Dipole moment mu (Debye): 2.3271
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 995.8989
Zero-point vibrational energy (Hartree): 0.147635
Internal energy at 0 K (Hartree): -401.814268
Internal energy at 298.15 K (Hartree): -401.806544
Enthalpy at 298.15 K (Hartree): -401.8056
Free energy at 298.15 K (Hartree): -401.84645
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1716.8439162031
Atomization energy at 298.15 K (kcal/mol): -1727.9953786421
Atomization enthalpy at 298.15 K (kcal/mol): -1738.071290655
Atomization free energy at 298.15 K (kcal/mol): -1594.1608866311