Molecule SMILES: CC1C2OCC12OC=N
Rotational constants A, B, C (GHz): 3.14661, 1.10822, 0.95011
Dipole moment mu (Debye): 2.9004
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1272.0727
Zero-point vibrational energy (Hartree): 0.14604
Internal energy at 0 K (Hartree): -439.028667
Internal energy at 298.15 K (Hartree): -439.019833
Enthalpy at 298.15 K (Hartree): -439.018889
Free energy at 298.15 K (Hartree): -439.062747
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1714.7053655311
Atomization energy at 298.15 K (kcal/mol): -1725.159665471
Atomization enthalpy at 298.15 K (kcal/mol): -1735.235577484
Atomization free energy at 298.15 K (kcal/mol): -1592.957324369