Molecule SMILES: N#CC1=C2CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.65837, 1.50825, 1.23195
Dipole moment mu (Debye): 4.9378
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 995.0452
Zero-point vibrational energy (Hartree): 0.125751
Internal energy at 0 K (Hartree): -363.532498
Internal energy at 298.15 K (Hartree): -363.525712
Enthalpy at 298.15 K (Hartree): -363.524768
Free energy at 298.15 K (Hartree): -363.563621
Heat capacity at 298.15 K (cal/mol K): 27.187
Atomization energy at 0 K (kcal/mol): -1677.04917795
Atomization energy at 298.15 K (kcal/mol): -1687.012765852
Atomization enthalpy at 298.15 K (kcal/mol): -1695.902685855
Atomization free energy at 298.15 K (kcal/mol): -1567.328601791