Molecule SMILES: OC1C2NC2C=C1C#C
Rotational constants A, B, C (GHz): 3.30154, 1.38012, 1.07961
Dipole moment mu (Debye): 2.7789
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1094.2028
Zero-point vibrational energy (Hartree): 0.124689
Internal energy at 0 K (Hartree): -400.692669
Internal energy at 298.15 K (Hartree): -400.684879
Enthalpy at 298.15 K (Hartree): -400.683935
Free energy at 298.15 K (Hartree): -400.724848
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1640.882069226
Atomization energy at 298.15 K (kcal/mol): -1650.215010583
Atomization enthalpy at 298.15 K (kcal/mol): -1659.104930586
Atomization free energy at 298.15 K (kcal/mol): -1531.568118899