Molecule SMILES: CC1OC(CC#N)C1O
Rotational constants A, B, C (GHz): 3.12752, 1.00497, 0.87104
Dipole moment mu (Debye): 4.6815
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1347.9698
Zero-point vibrational energy (Hartree): 0.146013
Internal energy at 0 K (Hartree): -439.081304
Internal energy at 298.15 K (Hartree): -439.071788
Enthalpy at 298.15 K (Hartree): -439.070844
Free energy at 298.15 K (Hartree): -439.117
Heat capacity at 298.15 K (cal/mol K): 33.728
Atomization energy at 0 K (kcal/mol): -1747.7355567641
Atomization energy at 298.15 K (kcal/mol): -1757.7618955661
Atomization enthalpy at 298.15 K (kcal/mol): -1767.837807579
Atomization free energy at 298.15 K (kcal/mol): -1627.0015701461