Molecule SMILES: CC(O)(CCC#C)C#N
Rotational constants A, B, C (GHz): 3.14085, 0.82578, 0.75684
Dipole moment mu (Debye): 2.7644
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1525.7902
Zero-point vibrational energy (Hartree): 0.144015
Internal energy at 0 K (Hartree): -401.929107
Internal energy at 298.15 K (Hartree): -401.918775
Enthalpy at 298.15 K (Hartree): -401.917831
Free energy at 298.15 K (Hartree): -401.964602
Heat capacity at 298.15 K (cal/mol K): 37.332
Atomization energy at 0 K (kcal/mol): -1788.9064222541
Atomization energy at 298.15 K (kcal/mol): -1798.421341221
Atomization enthalpy at 298.15 K (kcal/mol): -1808.497253234
Atomization free energy at 298.15 K (kcal/mol): -1668.302329999