Molecule SMILES: N#CC1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.13148, 1.6607, 1.47348
Dipole moment mu (Debye): 4.2405
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 921.0933
Zero-point vibrational energy (Hartree): 0.126812
Internal energy at 0 K (Hartree): -363.596445
Internal energy at 298.15 K (Hartree): -363.589872
Enthalpy at 298.15 K (Hartree): -363.588928
Free energy at 298.15 K (Hartree): -363.627364
Heat capacity at 298.15 K (cal/mol K): 26.668
Atomization energy at 0 K (kcal/mol): -1717.176495973
Atomization energy at 298.15 K (kcal/mol): -1727.2737432921
Atomization enthalpy at 298.15 K (kcal/mol): -1736.163663295
Atomization free energy at 298.15 K (kcal/mol): -1607.327907978