Molecule SMILES: N#CC1C2CCC1C=C2
Rotational constants A, B, C (GHz): 3.20472, 1.47107, 1.43662
Dipole moment mu (Debye): 3.9446
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 982.2403
Zero-point vibrational energy (Hartree): 0.151279
Internal energy at 0 K (Hartree): -364.840824
Internal energy at 298.15 K (Hartree): -364.833859
Enthalpy at 298.15 K (Hartree): -364.832915
Free energy at 298.15 K (Hartree): -364.871986
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1870.18389797
Atomization energy at 298.15 K (kcal/mol): -1881.8122672491
Atomization enthalpy at 298.15 K (kcal/mol): -1891.888179262
Atomization free energy at 298.15 K (kcal/mol): -1747.11683289