Molecule SMILES: CN=C1OCC2CC1O2
Rotational constants A, B, C (GHz): 3.58088, 1.34509, 1.15833
Dipole moment mu (Debye): 2.917
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1105.1842
Zero-point vibrational energy (Hartree): 0.148788
Internal energy at 0 K (Hartree): -439.070983
Internal energy at 298.15 K (Hartree): -439.063069
Enthalpy at 298.15 K (Hartree): -439.062124
Free energy at 298.15 K (Hartree): -439.104057
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1741.2590363751
Atomization energy at 298.15 K (kcal/mol): -1752.290644595
Atomization enthalpy at 298.15 K (kcal/mol): -1762.365929099
Atomization free energy at 298.15 K (kcal/mol): -1618.879721159