Molecule SMILES: CC(O)C(=O)CCC#N
Rotational constants A, B, C (GHz): 4.07469, 0.70609, 0.62318
Dipole moment mu (Debye): 1.9523
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1718.4154
Zero-point vibrational energy (Hartree): 0.144909
Internal energy at 0 K (Hartree): -439.12381
Internal energy at 298.15 K (Hartree): -439.11369
Enthalpy at 298.15 K (Hartree): -439.112746
Free energy at 298.15 K (Hartree): -439.160221
Heat capacity at 298.15 K (cal/mol K): 35.218
Atomization energy at 0 K (kcal/mol): -1774.4084543181
Atomization energy at 298.15 K (kcal/mol): -1784.055777684
Atomization enthalpy at 298.15 K (kcal/mol): -1794.131689697
Atomization free energy at 298.15 K (kcal/mol): -1654.123136635