Molecule SMILES: OC1(CC2NC2C1)C#C
Rotational constants A, B, C (GHz): 2.89735, 1.34532, 1.21477
Dipole moment mu (Debye): 2.4062
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1090.7922
Zero-point vibrational energy (Hartree): 0.147384
Internal energy at 0 K (Hartree): -401.890663
Internal energy at 298.15 K (Hartree): -401.882323
Enthalpy at 298.15 K (Hartree): -401.881379
Free energy at 298.15 K (Hartree): -401.923402
Heat capacity at 298.15 K (cal/mol K): 32.887
Atomization energy at 0 K (kcal/mol): -1764.782466258
Atomization energy at 298.15 K (kcal/mol): -1775.547383153
Atomization enthalpy at 298.15 K (kcal/mol): -1785.623295166
Atomization free energy at 298.15 K (kcal/mol): -1642.4489591991