Molecule SMILES: CC(C=O)(C#C)C#N
Rotational constants A, B, C (GHz): 2.15056, 2.07704, 1.44474
Dipole moment mu (Debye): 2.9997
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 905.4039
Zero-point vibrational energy (Hartree): 0.091771
Internal energy at 0 K (Hartree): -361.441413
Internal energy at 298.15 K (Hartree): -361.432746
Enthalpy at 298.15 K (Hartree): -361.431802
Free energy at 298.15 K (Hartree): -361.474678
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1387.4073387841
Atomization energy at 298.15 K (kcal/mol): -1393.523669007
Atomization enthalpy at 298.15 K (kcal/mol): -1400.635228504
Atomization free energy at 298.15 K (kcal/mol): -1301.272943408