Molecule SMILES: OC1C2C3CN2C13C#C
Rotational constants A, B, C (GHz): 2.32982, 1.90335, 1.24002
Dipole moment mu (Debye): 1.2996
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1004.9103
Zero-point vibrational energy (Hartree): 0.123318
Internal energy at 0 K (Hartree): -400.606284
Internal energy at 298.15 K (Hartree): -400.59864
Enthalpy at 298.15 K (Hartree): -400.597696
Free energy at 298.15 K (Hartree): -400.638172
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1586.6747042611
Atomization energy at 298.15 K (kcal/mol): -1596.0992619321
Atomization enthalpy at 298.15 K (kcal/mol): -1604.989181935
Atomization free energy at 298.15 K (kcal/mol): -1477.178148815