Molecule SMILES: C#CC1CN2C=NC=C12
Rotational constants A, B, C (GHz): 4.23589, 1.21446, 1.0305
Dipole moment mu (Debye): 3.6679
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1122.3434
Zero-point vibrational energy (Hartree): 0.114279
Internal energy at 0 K (Hartree): -379.631027
Internal energy at 298.15 K (Hartree): -379.623705
Enthalpy at 298.15 K (Hartree): -379.622761
Free energy at 298.15 K (Hartree): -379.663199
Heat capacity at 298.15 K (cal/mol K): 27.608
Atomization energy at 0 K (kcal/mol): -1590.2728408671
Atomization energy at 298.15 K (kcal/mol): -1599.010903692
Atomization enthalpy at 298.15 K (kcal/mol): -1607.30782769
Atomization free energy at 298.15 K (kcal/mol): -1487.5878956161