Molecule SMILES: N=C(C#N)N1CCC1
Rotational constants A, B, C (GHz): 3.87368, 1.60326, 1.16369
Dipole moment mu (Debye): 5.9464
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 983.7124
Zero-point vibrational energy (Hartree): 0.119863
Internal energy at 0 K (Hartree): -358.836264
Internal energy at 298.15 K (Hartree): -358.828493
Enthalpy at 298.15 K (Hartree): -358.827549
Free energy at 298.15 K (Hartree): -358.869096
Heat capacity at 298.15 K (cal/mol K): 27.008
Atomization energy at 0 K (kcal/mol): -1473.96216519
Atomization energy at 298.15 K (kcal/mol): -1482.417221456
Atomization enthalpy at 298.15 K (kcal/mol): -1490.714772963
Atomization free energy at 298.15 K (kcal/mol): -1373.824906479