Molecule SMILES: CC1CN=C2C1C1CN21
Rotational constants A, B, C (GHz): 3.26842, 1.56342, 1.27655
Dipole moment mu (Debye): 3.798
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1035.116
Zero-point vibrational energy (Hartree): 0.161146
Internal energy at 0 K (Hartree): -382.015035
Internal energy at 298.15 K (Hartree): -382.007626
Enthalpy at 298.15 K (Hartree): -382.006681
Free energy at 298.15 K (Hartree): -382.046558
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1830.556077111
Atomization energy at 298.15 K (kcal/mol): -1842.7937576291
Atomization enthalpy at 298.15 K (kcal/mol): -1853.462038138
Atomization free energy at 298.15 K (kcal/mol): -1700.721954975