Molecule SMILES: OC(C=O)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.36311, 1.3942, 1.05607
Dipole moment mu (Debye): 1.4221
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1142.4433
Zero-point vibrational energy (Hartree): 0.121777
Internal energy at 0 K (Hartree): -437.824968
Internal energy at 298.15 K (Hartree): -437.816031
Enthalpy at 298.15 K (Hartree): -437.815087
Free energy at 298.15 K (Hartree): -437.858856
Heat capacity at 298.15 K (cal/mol K): 32.966
Atomization energy at 0 K (kcal/mol): -1587.2250296541
Atomization energy at 298.15 K (kcal/mol): -1595.8375906791
Atomization enthalpy at 298.15 K (kcal/mol): -1604.727510682
Atomization free energy at 298.15 K (kcal/mol): -1478.727468536