Molecule SMILES: CC1(O)CC2OC12C#N
Rotational constants A, B, C (GHz): 2.33065, 1.61582, 1.29346
Dipole moment mu (Debye): 3.4023
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1025.9712
Zero-point vibrational energy (Hartree): 0.122193
Internal energy at 0 K (Hartree): -437.858586
Internal energy at 298.15 K (Hartree): -437.850114
Enthalpy at 298.15 K (Hartree): -437.84917
Free energy at 298.15 K (Hartree): -437.89135
Heat capacity at 298.15 K (cal/mol K): 32.019
Atomization energy at 0 K (kcal/mol): -1608.3206272161
Atomization energy at 298.15 K (kcal/mol): -1617.2249799261
Atomization enthalpy at 298.15 K (kcal/mol): -1626.114899929
Atomization free energy at 298.15 K (kcal/mol): -1499.1177459821