Molecule SMILES: C#CC1C=C2CC3C2N13
Rotational constants A, B, C (GHz): 3.74543, 1.41974, 1.36549
Dipole moment mu (Debye): 1.0808
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 979.5783
Zero-point vibrational energy (Hartree): 0.123615
Internal energy at 0 K (Hartree): -363.441513
Internal energy at 298.15 K (Hartree): -363.434436
Enthalpy at 298.15 K (Hartree): -363.433492
Free energy at 298.15 K (Hartree): -363.472864
Heat capacity at 298.15 K (cal/mol K): 28.67
Atomization energy at 0 K (kcal/mol): -1619.955271585
Atomization energy at 298.15 K (kcal/mol): -1629.7362543681
Atomization enthalpy at 298.15 K (kcal/mol): -1638.626174371
Atomization free energy at 298.15 K (kcal/mol): -1510.3777674781