Molecule SMILES: O=C1C2CC3N=CN1C23
Rotational constants A, B, C (GHz): 2.99335, 2.06696, 1.60617
Dipole moment mu (Debye): 2.9624
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 833.5574
Zero-point vibrational energy (Hartree): 0.115783
Internal energy at 0 K (Hartree): -416.803266
Internal energy at 298.15 K (Hartree): -416.797187
Enthalpy at 298.15 K (Hartree): -416.796243
Free energy at 298.15 K (Hartree): -416.833658
Heat capacity at 298.15 K (cal/mol K): 24.461
Atomization energy at 0 K (kcal/mol): -1561.678510755
Atomization energy at 298.15 K (kcal/mol): -1571.195939758
Atomization enthalpy at 298.15 K (kcal/mol): -1579.492863756
Atomization free energy at 298.15 K (kcal/mol): -1457.6205758121