Molecule SMILES: N#CC1C2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.39402, 1.54258, 1.33618
Dipole moment mu (Debye): 3.9872
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 966.0248
Zero-point vibrational energy (Hartree): 0.125479
Internal energy at 0 K (Hartree): -363.522779
Internal energy at 298.15 K (Hartree): -363.515998
Enthalpy at 298.15 K (Hartree): -363.515053
Free energy at 298.15 K (Hartree): -363.553905
Heat capacity at 298.15 K (cal/mol K): 27.193
Atomization energy at 0 K (kcal/mol): -1670.950417979
Atomization energy at 298.15 K (kcal/mol): -1680.9171434261
Atomization enthalpy at 298.15 K (kcal/mol): -1689.80643592
Atomization free energy at 298.15 K (kcal/mol): -1561.231724347