Molecule SMILES: OC1(CC2CN2C1)C#C
Rotational constants A, B, C (GHz): 3.59975, 1.24157, 1.2096
Dipole moment mu (Debye): 2.2554
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1092.322
Zero-point vibrational energy (Hartree): 0.14731
Internal energy at 0 K (Hartree): -401.889739
Internal energy at 298.15 K (Hartree): -401.881526
Enthalpy at 298.15 K (Hartree): -401.880581
Free energy at 298.15 K (Hartree): -401.921979
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -1764.2026479421
Atomization energy at 298.15 K (kcal/mol): -1775.04725848
Atomization enthalpy at 298.15 K (kcal/mol): -1785.122542984
Atomization free energy at 298.15 K (kcal/mol): -1641.556013892