Molecule SMILES: OC1(CC#N)COC1=O
Rotational constants A, B, C (GHz): 2.80925, 1.29916, 1.11678
Dipole moment mu (Debye): 4.7307
Isotropic polarizability alpha (Bohr^3): 61.48
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1082.0265
Zero-point vibrational energy (Hartree): 0.099645
Internal energy at 0 K (Hartree): -473.849378
Internal energy at 298.15 K (Hartree): -473.840906
Enthalpy at 298.15 K (Hartree): -473.839962
Free energy at 298.15 K (Hartree): -473.883062
Heat capacity at 298.15 K (cal/mol K): 29.866
Atomization energy at 0 K (kcal/mol): -1466.2092914951
Atomization energy at 298.15 K (kcal/mol): -1473.335911208
Atomization enthalpy at 298.15 K (kcal/mol): -1481.039839201
Atomization free energy at 298.15 K (kcal/mol): -1370.698656641