Molecule SMILES: CC1(CO)OC1CC#N
Rotational constants A, B, C (GHz): 4.32842, 0.78701, 0.72968
Dipole moment mu (Debye): 3.7889
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1533.6616
Zero-point vibrational energy (Hartree): 0.145362
Internal energy at 0 K (Hartree): -439.078785
Internal energy at 298.15 K (Hartree): -439.068987
Enthalpy at 298.15 K (Hartree): -439.068043
Free energy at 298.15 K (Hartree): -439.114256
Heat capacity at 298.15 K (cal/mol K): 34.773
Atomization energy at 0 K (kcal/mol): -1746.1548615931
Atomization energy at 298.15 K (kcal/mol): -1756.004242857
Atomization enthalpy at 298.15 K (kcal/mol): -1766.08015487
Atomization free energy at 298.15 K (kcal/mol): -1625.2796854501