Molecule SMILES: CC12C3OC1C(N)=NC23
Rotational constants A, B, C (GHz): 3.06728, 1.50975, 1.45441
Dipole moment mu (Debye): 1.9245
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 987.3048
Zero-point vibrational energy (Hartree): 0.137198
Internal energy at 0 K (Hartree): -417.971224
Internal energy at 298.15 K (Hartree): -417.963714
Enthalpy at 298.15 K (Hartree): -417.96277
Free energy at 298.15 K (Hartree): -418.002753
Heat capacity at 298.15 K (cal/mol K): 29.983
Atomization energy at 0 K (kcal/mol): -1666.7310474631
Atomization energy at 298.15 K (kcal/mol): -1677.127616575
Atomization enthalpy at 298.15 K (kcal/mol): -1686.610532583
Atomization free energy at 298.15 K (kcal/mol): -1550.015628481