Molecule SMILES: CCC(CO)CC#N
Rotational constants A, B, C (GHz): 3.35857, 1.2286, 0.96135
Dipole moment mu (Debye): 4.4008
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1222.1309
Zero-point vibrational energy (Hartree): 0.164265
Internal energy at 0 K (Hartree): -365.081067
Internal energy at 298.15 K (Hartree): -365.071532
Enthalpy at 298.15 K (Hartree): -365.070588
Free energy at 298.15 K (Hartree): -365.115711
Heat capacity at 298.15 K (cal/mol K): 33.656
Atomization energy at 0 K (kcal/mol): -1787.7681209281
Atomization energy at 298.15 K (kcal/mol): -1798.671089803
Atomization enthalpy at 298.15 K (kcal/mol): -1809.34062533
Atomization free energy at 298.15 K (kcal/mol): -1662.386175147