Molecule SMILES: CCC(O)(CC#N)C#N
Rotational constants A, B, C (GHz): 2.68779, 1.14595, 0.96961
Dipole moment mu (Debye): 6.0591
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.3159
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1259.2575
Zero-point vibrational energy (Hartree): 0.133365
Internal energy at 0 K (Hartree): -418.03329
Internal energy at 298.15 K (Hartree): -418.023193
Enthalpy at 298.15 K (Hartree): -418.022249
Free energy at 298.15 K (Hartree): -418.06847
Heat capacity at 298.15 K (cal/mol K): 35.48
Atomization energy at 0 K (kcal/mol): -1705.6780210571
Atomization energy at 298.15 K (kcal/mol): -1714.451224386
Atomization enthalpy at 298.15 K (kcal/mol): -1723.934140394
Atomization free energy at 298.15 K (kcal/mol): -1591.253637434