Molecule SMILES: COC1(CC1C#N)C=O
Rotational constants A, B, C (GHz): 2.70722, 1.19517, 1.02458
Dipole moment mu (Debye): 4.3125
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1191.5596
Zero-point vibrational energy (Hartree): 0.121561
Internal energy at 0 K (Hartree): -437.877638
Internal energy at 298.15 K (Hartree): -437.868435
Enthalpy at 298.15 K (Hartree): -437.867491
Free energy at 298.15 K (Hartree): -437.911884
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1620.2759286841
Atomization energy at 298.15 K (kcal/mol): -1628.7215723151
Atomization enthalpy at 298.15 K (kcal/mol): -1637.611492318
Atomization free energy at 298.15 K (kcal/mol): -1512.0030157881