Molecule SMILES: N#CCN1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.15118, 1.11982, 1.05548
Dipole moment mu (Debye): 4.5556
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1155.7719
Zero-point vibrational energy (Hartree): 0.137115
Internal energy at 0 K (Hartree): -380.813974
Internal energy at 298.15 K (Hartree): -380.806632
Enthalpy at 298.15 K (Hartree): -380.805688
Free energy at 298.15 K (Hartree): -380.846204
Heat capacity at 298.15 K (cal/mol K): 28.819
Atomization energy at 0 K (kcal/mol): -1704.731109976
Atomization energy at 298.15 K (kcal/mol): -1715.233728109
Atomization enthalpy at 298.15 K (kcal/mol): -1724.716644117
Atomization free energy at 298.15 K (kcal/mol): -1588.711598475