Molecule SMILES: CC1(OC1CC#N)C=O
Rotational constants A, B, C (GHz): 4.51477, 0.79767, 0.75186
Dipole moment mu (Debye): 2.7997
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1469.5065
Zero-point vibrational energy (Hartree): 0.120956
Internal energy at 0 K (Hartree): -437.890271
Internal energy at 298.15 K (Hartree): -437.880785
Enthalpy at 298.15 K (Hartree): -437.879841
Free energy at 298.15 K (Hartree): -437.925714
Heat capacity at 298.15 K (cal/mol K): 32.631
Atomization energy at 0 K (kcal/mol): -1628.2032498811
Atomization energy at 298.15 K (kcal/mol): -1636.4713084651
Atomization enthalpy at 298.15 K (kcal/mol): -1645.361228468
Atomization free energy at 298.15 K (kcal/mol): -1520.6814652581