Molecule SMILES: C(C1CN1)N1C=CN=C1
Rotational constants A, B, C (GHz): 4.73988, 0.94048, 0.89253
Dipole moment mu (Debye): 4.2748
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1331.4583
Zero-point vibrational energy (Hartree): 0.150591
Internal energy at 0 K (Hartree): -398.129082
Internal energy at 298.15 K (Hartree): -398.121186
Enthalpy at 298.15 K (Hartree): -398.120242
Free energy at 298.15 K (Hartree): -398.162979
Heat capacity at 298.15 K (cal/mol K): 29.135
Atomization energy at 0 K (kcal/mol): -1753.51742469
Atomization energy at 298.15 K (kcal/mol): -1764.5603280721
Atomization enthalpy at 298.15 K (kcal/mol): -1774.636240085
Atomization free energy at 298.15 K (kcal/mol): -1631.5503828871