Molecule SMILES: N#CC1C2CN1CCC2
Rotational constants A, B, C (GHz): 3.60509, 1.26633, 1.15957
Dipole moment mu (Debye): 5.027
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1112.3887
Zero-point vibrational energy (Hartree): 0.16285
Internal energy at 0 K (Hartree): -382.057581
Internal energy at 298.15 K (Hartree): -382.050115
Enthalpy at 298.15 K (Hartree): -382.049171
Free energy at 298.15 K (Hartree): -382.089461
Heat capacity at 298.15 K (cal/mol K): 29.517
Atomization energy at 0 K (kcal/mol): -1857.254075025
Atomization energy at 298.15 K (kcal/mol): -1869.45598753
Atomization enthalpy at 298.15 K (kcal/mol): -1880.124895548
Atomization free energy at 298.15 K (kcal/mol): -1727.643973602