Molecule SMILES: N#CC1C=CC2CCC12
Rotational constants A, B, C (GHz): 3.03191, 1.4642, 1.14736
Dipole moment mu (Debye): 4.1681
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1080.7309
Zero-point vibrational energy (Hartree): 0.150129
Internal energy at 0 K (Hartree): -364.829267
Internal energy at 298.15 K (Hartree): -364.821794
Enthalpy at 298.15 K (Hartree): -364.82085
Free energy at 298.15 K (Hartree): -364.861431
Heat capacity at 298.15 K (cal/mol K): 29.085
Atomization energy at 0 K (kcal/mol): -1862.931776457
Atomization energy at 298.15 K (kcal/mol): -1874.2413711641
Atomization enthalpy at 298.15 K (kcal/mol): -1884.317283177
Atomization free energy at 298.15 K (kcal/mol): -1740.493475395