Molecule SMILES: CC(NC=O)C#C
Rotational constants A, B, C (GHz): 5.12611, 1.62042, 1.38625
Dipole moment mu (Debye): 3.32
Isotropic polarizability alpha (Bohr^3): 61.02
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 866.1768
Zero-point vibrational energy (Hartree): 0.111518
Internal energy at 0 K (Hartree): -324.569051
Internal energy at 298.15 K (Hartree): -324.561042
Enthalpy at 298.15 K (Hartree): -324.560098
Free energy at 298.15 K (Hartree): -324.60211
Heat capacity at 298.15 K (cal/mol K): 27.757
Atomization energy at 0 K (kcal/mol): -1371.00676356
Atomization energy at 298.15 K (kcal/mol): -1378.42391994
Atomization enthalpy at 298.15 K (kcal/mol): -1386.129102951
Atomization free energy at 298.15 K (kcal/mol): -1280.499257963