Molecule SMILES: N#CC1CN2CC2C=C1
Rotational constants A, B, C (GHz): 3.98346, 1.18182, 0.98898
Dipole moment mu (Debye): 3.8856
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1168.941
Zero-point vibrational energy (Hartree): 0.138208
Internal energy at 0 K (Hartree): -380.860357
Internal energy at 298.15 K (Hartree): -380.852865
Enthalpy at 298.15 K (Hartree): -380.851921
Free energy at 298.15 K (Hartree): -380.892504
Heat capacity at 298.15 K (cal/mol K): 28.92
Atomization energy at 0 K (kcal/mol): -1733.836859923
Atomization energy at 298.15 K (kcal/mol): -1744.245351706
Atomization enthalpy at 298.15 K (kcal/mol): -1753.728267714
Atomization free energy at 298.15 K (kcal/mol): -1617.765265175