Molecule SMILES: O=CC(C#C)C#N
Rotational constants A, B, C (GHz): 2.7744, 2.70738, 1.449
Dipole moment mu (Debye): 3.011
Isotropic polarizability alpha (Bohr^3): 54.2
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 766.1068
Zero-point vibrational energy (Hartree): 0.063993
Internal energy at 0 K (Hartree): -322.148261
Internal energy at 298.15 K (Hartree): -322.141058
Enthalpy at 298.15 K (Hartree): -322.140114
Free energy at 298.15 K (Hartree): -322.180101
Heat capacity at 298.15 K (cal/mol K): 23.992
Atomization energy at 0 K (kcal/mol): -1107.642491278
Atomization energy at 298.15 K (kcal/mol): -1112.011208936
Atomization enthalpy at 298.15 K (kcal/mol): -1117.344407927
Atomization free energy at 298.15 K (kcal/mol): -1043.111975754