Molecule SMILES: N#CC1C2CN1CC=C2
Rotational constants A, B, C (GHz): 3.81246, 1.32422, 1.22484
Dipole moment mu (Debye): 4.7767
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1041.5312
Zero-point vibrational energy (Hartree): 0.138733
Internal energy at 0 K (Hartree): -380.849276
Internal energy at 298.15 K (Hartree): -380.842271
Enthalpy at 298.15 K (Hartree): -380.841327
Free energy at 298.15 K (Hartree): -380.880536
Heat capacity at 298.15 K (cal/mol K): 28.072
Atomization energy at 0 K (kcal/mol): -1726.883432694
Atomization energy at 298.15 K (kcal/mol): -1737.59752136
Atomization enthalpy at 298.15 K (kcal/mol): -1747.080437368
Atomization free energy at 298.15 K (kcal/mol): -1610.255237463