Molecule SMILES: OC1C2CN2C2CC12O
Rotational constants A, B, C (GHz): 2.49777, 1.81477, 1.38844
Dipole moment mu (Debye): 2.1559
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 972.3689
Zero-point vibrational energy (Hartree): 0.147847
Internal energy at 0 K (Hartree): -439.026991
Internal energy at 298.15 K (Hartree): -439.019143
Enthalpy at 298.15 K (Hartree): -439.018198
Free energy at 298.15 K (Hartree): -439.058798
Heat capacity at 298.15 K (cal/mol K): 31.66
Atomization energy at 0 K (kcal/mol): -1713.6536604471
Atomization energy at 298.15 K (kcal/mol): -1724.726684261
Atomization enthalpy at 298.15 K (kcal/mol): -1734.801968765
Atomization free energy at 298.15 K (kcal/mol): -1590.4792913281