Molecule SMILES: C#CC1=CC2NC2CC1
Rotational constants A, B, C (GHz): 3.9201, 1.16468, 0.98716
Dipole moment mu (Debye): 1.9349
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1205.8005
Zero-point vibrational energy (Hartree): 0.149213
Internal energy at 0 K (Hartree): -364.774949
Internal energy at 298.15 K (Hartree): -364.767132
Enthalpy at 298.15 K (Hartree): -364.766187
Free energy at 298.15 K (Hartree): -364.807047
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -1828.846742595
Atomization energy at 298.15 K (kcal/mol): -1839.9404742061
Atomization enthalpy at 298.15 K (kcal/mol): -1850.01575871
Atomization free energy at 298.15 K (kcal/mol): -1706.3670259391