Molecule SMILES: C1C23CCC12OC=NC3
Rotational constants A, B, C (GHz): 2.93785, 1.81354, 1.48824
Dipole moment mu (Debye): 1.791
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 936.0151
Zero-point vibrational energy (Hartree): 0.150197
Internal energy at 0 K (Hartree): -401.924456
Internal energy at 298.15 K (Hartree): -401.91752
Enthalpy at 298.15 K (Hartree): -401.916576
Free energy at 298.15 K (Hartree): -401.955598
Heat capacity at 298.15 K (cal/mol K): 28.243
Atomization energy at 0 K (kcal/mol): -1785.9878778951
Atomization energy at 298.15 K (kcal/mol): -1797.6338174261
Atomization enthalpy at 298.15 K (kcal/mol): -1807.709729439
Atomization free energy at 298.15 K (kcal/mol): -1662.6522389631