Molecule SMILES: O=CC12C3CN1C=NC23
Rotational constants A, B, C (GHz): 3.17642, 1.5507, 1.51054
Dipole moment mu (Debye): 3.5111
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 919.5341
Zero-point vibrational energy (Hartree): 0.113805
Internal energy at 0 K (Hartree): -416.758255
Internal energy at 298.15 K (Hartree): -416.751575
Enthalpy at 298.15 K (Hartree): -416.750631
Free energy at 298.15 K (Hartree): -416.789534
Heat capacity at 298.15 K (cal/mol K): 25.871
Atomization energy at 0 K (kcal/mol): -1533.4337031561
Atomization energy at 298.15 K (kcal/mol): -1542.57399925
Atomization enthalpy at 298.15 K (kcal/mol): -1550.870923248
Atomization free energy at 298.15 K (kcal/mol): -1429.9323686961