Molecule SMILES: C#CC12C3C4CC1C4N23
Rotational constants A, B, C (GHz): 3.97525, 1.51463, 1.37218
Dipole moment mu (Debye): 2.112
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 953.9816
Zero-point vibrational energy (Hartree): 0.12522
Internal energy at 0 K (Hartree): -363.49222
Internal energy at 298.15 K (Hartree): -363.48566
Enthalpy at 298.15 K (Hartree): -363.484716
Free energy at 298.15 K (Hartree): -363.522944
Heat capacity at 298.15 K (cal/mol K): 27.201
Atomization energy at 0 K (kcal/mol): -1651.774370448
Atomization energy at 298.15 K (kcal/mol): -1661.8797753841
Atomization enthalpy at 298.15 K (kcal/mol): -1670.769695387
Atomization free energy at 298.15 K (kcal/mol): -1541.8034181981