Molecule SMILES: N=C1CN=C2CCN12
Rotational constants A, B, C (GHz): 3.77168, 2.23886, 1.45264
Dipole moment mu (Debye): 1.6641
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 830.2227
Zero-point vibrational energy (Hartree): 0.121551
Internal energy at 0 K (Hartree): -358.838212
Internal energy at 298.15 K (Hartree): -358.831679
Enthalpy at 298.15 K (Hartree): -358.830735
Free energy at 298.15 K (Hartree): -358.869106
Heat capacity at 298.15 K (cal/mol K): 24.606
Atomization energy at 0 K (kcal/mol): -1475.184552722
Atomization energy at 298.15 K (kcal/mol): -1484.41646513
Atomization enthalpy at 298.15 K (kcal/mol): -1492.714016637
Atomization free energy at 298.15 K (kcal/mol): -1373.831181569