Molecule SMILES: OC1C2OCC12OC=N
Rotational constants A, B, C (GHz): 3.37631, 1.10033, 0.95924
Dipole moment mu (Debye): 1.6743
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1221.5551
Zero-point vibrational energy (Hartree): 0.122772
Internal energy at 0 K (Hartree): -474.951569
Internal energy at 298.15 K (Hartree): -474.943192
Enthalpy at 298.15 K (Hartree): -474.942248
Free energy at 298.15 K (Hartree): -474.985155
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1529.9924438001
Atomization energy at 298.15 K (kcal/mol): -1538.9557823561
Atomization enthalpy at 298.15 K (kcal/mol): -1547.845702359
Atomization free energy at 298.15 K (kcal/mol): -1421.049351292