Molecule SMILES: N#CC1CN1
Rotational constants A, B, C (GHz): 17.10357, 3.50921, 3.35299
Dipole moment mu (Debye): 2.8377
Isotropic polarizability alpha (Bohr^3): 40.21
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 386.5557
Zero-point vibrational energy (Hartree): 0.069125
Internal energy at 0 K (Hartree): -226.107205
Internal energy at 298.15 K (Hartree): -226.102575
Enthalpy at 298.15 K (Hartree): -226.10163
Free energy at 298.15 K (Hartree): -226.134578
Heat capacity at 298.15 K (cal/mol K): 15.572
Atomization energy at 0 K (kcal/mol): -877.304645175
Atomization energy at 298.15 K (kcal/mol): -882.398135728
Atomization enthalpy at 298.15 K (kcal/mol): -887.138966223
Atomization free energy at 298.15 K (kcal/mol): -821.487719625