Molecule SMILES: CC1COC2=NC=CN12
Rotational constants A, B, C (GHz): 3.10728, 1.70182, 1.15057
Dipole moment mu (Debye): 5.125
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1038.3108
Zero-point vibrational energy (Hartree): 0.138951
Internal energy at 0 K (Hartree): -418.045375
Internal energy at 298.15 K (Hartree): -418.03803
Enthalpy at 298.15 K (Hartree): -418.037086
Free energy at 298.15 K (Hartree): -418.077357
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1713.261467322
Atomization energy at 298.15 K (kcal/mol): -1723.761575419
Atomization enthalpy at 298.15 K (kcal/mol): -1733.244491427
Atomization free energy at 298.15 K (kcal/mol): -1596.830309917