Molecule SMILES: O=C1CC2(CN2)C=CN1
Rotational constants A, B, C (GHz): 3.02747, 1.40979, 1.06966
Dipole moment mu (Debye): 1.6222
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1108.4792
Zero-point vibrational energy (Hartree): 0.138352
Internal energy at 0 K (Hartree): -418.030117
Internal energy at 298.15 K (Hartree): -418.022567
Enthalpy at 298.15 K (Hartree): -418.021623
Free energy at 298.15 K (Hartree): -418.062243
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -1703.6869350001
Atomization energy at 298.15 K (kcal/mol): -1714.058403752
Atomization enthalpy at 298.15 K (kcal/mol): -1723.54131976
Atomization free energy at 298.15 K (kcal/mol): -1587.346138891