Molecule SMILES: CC1(COC1C#N)C=O
Rotational constants A, B, C (GHz): 2.42515, 1.28893, 1.23167
Dipole moment mu (Debye): 4.3877
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1101.2654
Zero-point vibrational energy (Hartree): 0.122067
Internal energy at 0 K (Hartree): -437.881369
Internal energy at 298.15 K (Hartree): -437.872391
Enthalpy at 298.15 K (Hartree): -437.871447
Free energy at 298.15 K (Hartree): -437.915668
Heat capacity at 298.15 K (cal/mol K): 31.427
Atomization energy at 0 K (kcal/mol): -1622.6171647631
Atomization energy at 298.15 K (kcal/mol): -1631.203997919
Atomization enthalpy at 298.15 K (kcal/mol): -1640.093917922
Atomization free energy at 298.15 K (kcal/mol): -1514.377509844