Molecule SMILES: CC(OC=O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.42157, 0.98314, 0.81553
Dipole moment mu (Debye): 3.1653
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2953
LUMO energy (Hartree): -0.11
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1322.1796
Zero-point vibrational energy (Hartree): 0.097361
Internal energy at 0 K (Hartree): -473.855663
Internal energy at 298.15 K (Hartree): -473.846266
Enthalpy at 298.15 K (Hartree): -473.845321
Free energy at 298.15 K (Hartree): -473.890995
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1470.1531855601
Atomization energy at 298.15 K (kcal/mol): -1476.699359448
Atomization enthalpy at 298.15 K (kcal/mol): -1484.402659932
Atomization free energy at 298.15 K (kcal/mol): -1375.676685538