Molecule SMILES: OC(C#C)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.13251, 1.18953, 1.01108
Dipole moment mu (Debye): 1.1734
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1210.0407
Zero-point vibrational energy (Hartree): 0.146945
Internal energy at 0 K (Hartree): -401.813747
Internal energy at 298.15 K (Hartree): -401.805276
Enthalpy at 298.15 K (Hartree): -401.804332
Free energy at 298.15 K (Hartree): -401.847412
Heat capacity at 298.15 K (cal/mol K): 32.189
Atomization energy at 0 K (kcal/mol): -1716.516984014
Atomization energy at 298.15 K (kcal/mol): -1727.1996972301
Atomization enthalpy at 298.15 K (kcal/mol): -1737.275609243
Atomization free energy at 298.15 K (kcal/mol): -1594.764550289