Molecule SMILES: CN(CC#C)C=O
Rotational constants A, B, C (GHz): 5.85547, 1.50153, 1.39011
Dipole moment mu (Debye): 3.4414
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 873.245
Zero-point vibrational energy (Hartree): 0.111681
Internal energy at 0 K (Hartree): -324.560961
Internal energy at 298.15 K (Hartree): -324.553079
Enthalpy at 298.15 K (Hartree): -324.552135
Free energy at 298.15 K (Hartree): -324.593385
Heat capacity at 298.15 K (cal/mol K): 27.075
Atomization energy at 0 K (kcal/mol): -1365.93021575
Atomization energy at 298.15 K (kcal/mol): -1373.4270657731
Atomization enthalpy at 298.15 K (kcal/mol): -1381.132248784
Atomization free energy at 298.15 K (kcal/mol): -1275.024241938