Molecule SMILES: CN1C2CC2N=C1C=O
Rotational constants A, B, C (GHz): 3.15001, 1.45717, 1.08462
Dipole moment mu (Debye): 3.0121
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1098.1463
Zero-point vibrational energy (Hartree): 0.136218
Internal energy at 0 K (Hartree): -418.007742
Internal energy at 298.15 K (Hartree): -417.999508
Enthalpy at 298.15 K (Hartree): -417.998564
Free energy at 298.15 K (Hartree): -418.04121
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1689.646421125
Atomization energy at 298.15 K (kcal/mol): -1699.588673721
Atomization enthalpy at 298.15 K (kcal/mol): -1709.071589729
Atomization free energy at 298.15 K (kcal/mol): -1574.147742094