Molecule SMILES: CC#CC1=CC2NC2C1
Rotational constants A, B, C (GHz): 5.866, 0.77533, 0.7284
Dipole moment mu (Debye): 1.3048
Isotropic polarizability alpha (Bohr^3): 93.19
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1587.889
Zero-point vibrational energy (Hartree): 0.148082
Internal energy at 0 K (Hartree): -364.778515
Internal energy at 298.15 K (Hartree): -364.769874
Enthalpy at 298.15 K (Hartree): -364.76893
Free energy at 298.15 K (Hartree): -364.813657
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1831.0844396891
Atomization energy at 298.15 K (kcal/mol): -1841.6611038841
Atomization enthalpy at 298.15 K (kcal/mol): -1851.737015897
Atomization free energy at 298.15 K (kcal/mol): -1710.5148604291