Molecule SMILES: CC(C)(C=O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.83565, 1.18692, 1.03939
Dipole moment mu (Debye): 2.3588
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0997
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1171.6663
Zero-point vibrational energy (Hartree): 0.119898
Internal energy at 0 K (Hartree): -437.914695
Internal energy at 298.15 K (Hartree): -437.904632
Enthalpy at 298.15 K (Hartree): -437.903688
Free energy at 298.15 K (Hartree): -437.950375
Heat capacity at 298.15 K (cal/mol K): 34.434
Atomization energy at 0 K (kcal/mol): -1643.5295296971
Atomization energy at 298.15 K (kcal/mol): -1651.435515588
Atomization enthalpy at 298.15 K (kcal/mol): -1660.325435591
Atomization free energy at 298.15 K (kcal/mol): -1536.156464707