Molecule SMILES: CC12CC3C1OC=NC23
Rotational constants A, B, C (GHz): 2.7551, 1.81687, 1.66762
Dipole moment mu (Debye): 1.8905
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 913.8714
Zero-point vibrational energy (Hartree): 0.150121
Internal energy at 0 K (Hartree): -401.92472
Internal energy at 298.15 K (Hartree): -401.917792
Enthalpy at 298.15 K (Hartree): -401.916848
Free energy at 298.15 K (Hartree): -401.955696
Heat capacity at 298.15 K (cal/mol K): 28.168
Atomization energy at 0 K (kcal/mol): -1786.153540271
Atomization energy at 298.15 K (kcal/mol): -1797.8044998741
Atomization enthalpy at 298.15 K (kcal/mol): -1807.880411887
Atomization free energy at 298.15 K (kcal/mol): -1662.713734845