Molecule SMILES: N#CC1C2CC1C=CC2
Rotational constants A, B, C (GHz): 3.7015, 1.28707, 1.19439
Dipole moment mu (Debye): 4.2601
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1076.7568
Zero-point vibrational energy (Hartree): 0.150728
Internal energy at 0 K (Hartree): -364.827079
Internal energy at 298.15 K (Hartree): -364.819944
Enthalpy at 298.15 K (Hartree): -364.819
Free energy at 298.15 K (Hartree): -364.85846
Heat capacity at 298.15 K (cal/mol K): 28.777
Atomization energy at 0 K (kcal/mol): -1861.558786765
Atomization energy at 298.15 K (kcal/mol): -1873.0804795141
Atomization enthalpy at 298.15 K (kcal/mol): -1883.156391527
Atomization free energy at 298.15 K (kcal/mol): -1738.629146156