Molecule SMILES: N#CC1CC2CN1C2
Rotational constants A, B, C (GHz): 4.72398, 1.69824, 1.60845
Dipole moment mu (Debye): 4.7431
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 831.9103
Zero-point vibrational energy (Hartree): 0.13398
Internal energy at 0 K (Hartree): -342.760541
Internal energy at 298.15 K (Hartree): -342.754326
Enthalpy at 298.15 K (Hartree): -342.753381
Free energy at 298.15 K (Hartree): -342.790836
Heat capacity at 298.15 K (cal/mol K): 24.625
Atomization energy at 0 K (kcal/mol): -1575.049472527
Atomization energy at 298.15 K (kcal/mol): -1585.37011305
Atomization enthalpy at 298.15 K (kcal/mol): -1594.260033053
Atomization free energy at 298.15 K (kcal/mol): -1466.942849516