Molecule SMILES: CC1(O)COC(C1)C#N
Rotational constants A, B, C (GHz): 3.27612, 1.11745, 1.03752
Dipole moment mu (Debye): 5.0326
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1203.9422
Zero-point vibrational energy (Hartree): 0.146994
Internal energy at 0 K (Hartree): -439.100152
Internal energy at 298.15 K (Hartree): -439.091213
Enthalpy at 298.15 K (Hartree): -439.090269
Free energy at 298.15 K (Hartree): -439.134424
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1759.5628463961
Atomization energy at 298.15 K (kcal/mol): -1769.951257891
Atomization enthalpy at 298.15 K (kcal/mol): -1780.027169904
Atomization free energy at 298.15 K (kcal/mol): -1637.935286962