Molecule SMILES: CC1CC2OC2C(=N)O1
Rotational constants A, B, C (GHz): 2.38712, 1.71345, 1.09655
Dipole moment mu (Debye): 3.9183
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1109.3425
Zero-point vibrational energy (Hartree): 0.1484
Internal energy at 0 K (Hartree): -439.08617
Internal energy at 298.15 K (Hartree): -439.07818
Enthalpy at 298.15 K (Hartree): -439.077236
Free energy at 298.15 K (Hartree): -439.118827
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -1750.7890155581
Atomization energy at 298.15 K (kcal/mol): -1761.772933094
Atomization enthalpy at 298.15 K (kcal/mol): -1771.8488451071
Atomization free energy at 298.15 K (kcal/mol): -1628.1480290891