Molecule SMILES: C#Cc1ccn2c1CC2
Rotational constants A, B, C (GHz): 3.46896, 1.35199, 0.98501
Dipole moment mu (Debye): 3.1066
Isotropic polarizability alpha (Bohr^3): 87.7
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1157.4628
Zero-point vibrational energy (Hartree): 0.125342
Internal energy at 0 K (Hartree): -363.586918
Internal energy at 298.15 K (Hartree): -363.579216
Enthalpy at 298.15 K (Hartree): -363.578272
Free energy at 298.15 K (Hartree): -363.619433
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1711.1982177301
Atomization energy at 298.15 K (kcal/mol): -1720.5870073881
Atomization enthalpy at 298.15 K (kcal/mol): -1729.476927391
Atomization free energy at 298.15 K (kcal/mol): -1602.3511340991