Molecule SMILES: CCC(=O)COCC#N
Rotational constants A, B, C (GHz): 6.61298, 0.57633, 0.53749
Dipole moment mu (Debye): 6.4553
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1994.9295
Zero-point vibrational energy (Hartree): 0.14379
Internal energy at 0 K (Hartree): -439.097266
Internal energy at 298.15 K (Hartree): -439.086709
Enthalpy at 298.15 K (Hartree): -439.085764
Free energy at 298.15 K (Hartree): -439.13547
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -1757.7518554221
Atomization energy at 298.15 K (kcal/mol): -1767.124957355
Atomization enthalpy at 298.15 K (kcal/mol): -1777.200241859
Atomization free energy at 298.15 K (kcal/mol): -1638.591661376