Molecule SMILES: CCC1(OC1C#N)C=O
Rotational constants A, B, C (GHz): 2.58388, 1.17203, 0.97707
Dipole moment mu (Debye): 1.781
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1229.5616
Zero-point vibrational energy (Hartree): 0.12125
Internal energy at 0 K (Hartree): -437.885013
Internal energy at 298.15 K (Hartree): -437.875718
Enthalpy at 298.15 K (Hartree): -437.874774
Free energy at 298.15 K (Hartree): -437.919656
Heat capacity at 298.15 K (cal/mol K): 32.47
Atomization energy at 0 K (kcal/mol): -1624.9038075591
Atomization energy at 298.15 K (kcal/mol): -1633.291720362
Atomization enthalpy at 298.15 K (kcal/mol): -1642.181640365
Atomization free energy at 298.15 K (kcal/mol): -1516.880015736