Molecule SMILES: CC1=CC(C#C)C2NC12
Rotational constants A, B, C (GHz): 3.17599, 1.26622, 1.04142
Dipole moment mu (Debye): 2.1
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1191.5709
Zero-point vibrational energy (Hartree): 0.147324
Internal energy at 0 K (Hartree): -364.7604
Internal energy at 298.15 K (Hartree): -364.752019
Enthalpy at 298.15 K (Hartree): -364.751075
Free energy at 298.15 K (Hartree): -364.793212
Heat capacity at 298.15 K (cal/mol K): 32.416
Atomization energy at 0 K (kcal/mol): -1819.7171141541
Atomization energy at 298.15 K (kcal/mol): -1830.4569306891
Atomization enthalpy at 298.15 K (kcal/mol): -1840.532842702
Atomization free energy at 298.15 K (kcal/mol): -1697.6854389241