Molecule SMILES: CC1CC11NC(=N)C1O
Rotational constants A, B, C (GHz): 2.71982, 1.25284, 1.10212
Dipole moment mu (Debye): 2.9543
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1196.9195
Zero-point vibrational energy (Hartree): 0.157973
Internal energy at 0 K (Hartree): -419.179373
Internal energy at 298.15 K (Hartree): -419.169985
Enthalpy at 298.15 K (Hartree): -419.169041
Free energy at 298.15 K (Hartree): -419.21347
Heat capacity at 298.15 K (cal/mol K): 34.945
Atomization energy at 0 K (kcal/mol): -1797.00379839
Atomization energy at 298.15 K (kcal/mol): -1807.999011088
Atomization enthalpy at 298.15 K (kcal/mol): -1818.667919106
Atomization free energy at 298.15 K (kcal/mol): -1668.528860748