Molecule SMILES: CN1C(CC#C)C1C=O
Rotational constants A, B, C (GHz): 2.84972, 1.10541, 1.02703
Dipole moment mu (Debye): 1.502
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1240.5126
Zero-point vibrational energy (Hartree): 0.144516
Internal energy at 0 K (Hartree): -401.886195
Internal energy at 298.15 K (Hartree): -401.876576
Enthalpy at 298.15 K (Hartree): -401.875632
Free energy at 298.15 K (Hartree): -401.920857
Heat capacity at 298.15 K (cal/mol K): 34.72
Atomization energy at 0 K (kcal/mol): -1761.978756046
Atomization energy at 298.15 K (kcal/mol): -1771.9410889301
Atomization enthalpy at 298.15 K (kcal/mol): -1782.017000943
Atomization free energy at 298.15 K (kcal/mol): -1640.851948794