Molecule SMILES: C#CCC1=CC2NC2C1
Rotational constants A, B, C (GHz): 4.70635, 0.95558, 0.87592
Dipole moment mu (Debye): 1.3192
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1333.0635
Zero-point vibrational energy (Hartree): 0.147901
Internal energy at 0 K (Hartree): -364.760081
Internal energy at 298.15 K (Hartree): -364.75194
Enthalpy at 298.15 K (Hartree): -364.750996
Free energy at 298.15 K (Hartree): -364.793181
Heat capacity at 298.15 K (cal/mol K): 31.563
Atomization energy at 0 K (kcal/mol): -1819.5169387831
Atomization energy at 298.15 K (kcal/mol): -1830.4073574781
Atomization enthalpy at 298.15 K (kcal/mol): -1840.483269491
Atomization free energy at 298.15 K (kcal/mol): -1697.6659861451