Molecule SMILES: CCC(O)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.08497, 1.37356, 1.12677
Dipole moment mu (Debye): 1.9139
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1182.2879
Zero-point vibrational energy (Hartree): 0.144831
Internal energy at 0 K (Hartree): -439.068497
Internal energy at 298.15 K (Hartree): -439.058676
Enthalpy at 298.15 K (Hartree): -439.057732
Free energy at 298.15 K (Hartree): -439.103534
Heat capacity at 298.15 K (cal/mol K): 35.165
Atomization energy at 0 K (kcal/mol): -1739.699049001
Atomization energy at 298.15 K (kcal/mol): -1749.533997558
Atomization enthalpy at 298.15 K (kcal/mol): -1759.609909571
Atomization free energy at 298.15 K (kcal/mol): -1618.551533952