Molecule SMILES: CC(O)C(CC#N)C#C
Rotational constants A, B, C (GHz): 2.61596, 1.03466, 0.88188
Dipole moment mu (Debye): 3.7802
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1361.8117
Zero-point vibrational energy (Hartree): 0.144759
Internal energy at 0 K (Hartree): -401.932792
Internal energy at 298.15 K (Hartree): -401.922657
Enthalpy at 298.15 K (Hartree): -401.921712
Free energy at 298.15 K (Hartree): -401.968107
Heat capacity at 298.15 K (cal/mol K): 36.508
Atomization energy at 0 K (kcal/mol): -1791.2187929191
Atomization energy at 298.15 K (kcal/mol): -1800.857331159
Atomization enthalpy at 298.15 K (kcal/mol): -1810.932615663
Atomization free energy at 298.15 K (kcal/mol): -1670.501749044