Molecule SMILES: C1CN(C1)C1C2CC1O2
Rotational constants A, B, C (GHz): 4.56451, 1.02629, 0.98729
Dipole moment mu (Debye): 2.2529
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1270.2515
Zero-point vibrational energy (Hartree): 0.171889
Internal energy at 0 K (Hartree): -403.043509
Internal energy at 298.15 K (Hartree): -403.035829
Enthalpy at 298.15 K (Hartree): -403.034885
Free energy at 298.15 K (Hartree): -403.076314
Heat capacity at 298.15 K (cal/mol K): 29.844
Atomization energy at 0 K (kcal/mol): -1860.352086958
Atomization energy at 298.15 K (kcal/mol): -1873.308265281
Atomization enthalpy at 298.15 K (kcal/mol): -1884.570169304
Atomization free energy at 298.15 K (kcal/mol): -1724.6890337211