Molecule SMILES: O=CN1CC2CC2N=C1
Rotational constants A, B, C (GHz): 3.72576, 1.27699, 1.07754
Dipole moment mu (Debye): 4.2287
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1113.214
Zero-point vibrational energy (Hartree): 0.138582
Internal energy at 0 K (Hartree): -418.030499
Internal energy at 298.15 K (Hartree): -418.023094
Enthalpy at 298.15 K (Hartree): -418.02215
Free energy at 298.15 K (Hartree): -418.062613
Heat capacity at 298.15 K (cal/mol K): 28.331
Atomization energy at 0 K (kcal/mol): -1703.9266434381
Atomization energy at 298.15 K (kcal/mol): -1714.389100995
Atomization enthalpy at 298.15 K (kcal/mol): -1723.872017003
Atomization free energy at 298.15 K (kcal/mol): -1587.578317221