Molecule SMILES: C#CC1C2C3N2CC=C13
Rotational constants A, B, C (GHz): 3.524, 1.52839, 1.34854
Dipole moment mu (Debye): 0.5548
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 966.5309
Zero-point vibrational energy (Hartree): 0.12371
Internal energy at 0 K (Hartree): -363.445406
Internal energy at 298.15 K (Hartree): -363.438339
Enthalpy at 298.15 K (Hartree): -363.437395
Free energy at 298.15 K (Hartree): -363.476647
Heat capacity at 298.15 K (cal/mol K): 28.663
Atomization energy at 0 K (kcal/mol): -1622.398164122
Atomization energy at 298.15 K (kcal/mol): -1632.185421995
Atomization enthalpy at 298.15 K (kcal/mol): -1641.075341998
Atomization free energy at 298.15 K (kcal/mol): -1512.7516340251