Molecule SMILES: O=C1CC2OC12CC#N
Rotational constants A, B, C (GHz): 3.03626, 1.28568, 1.03042
Dipole moment mu (Debye): 6.024
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1121.08
Zero-point vibrational energy (Hartree): 0.09933
Internal energy at 0 K (Hartree): -436.668955
Internal energy at 298.15 K (Hartree): -436.660981
Enthalpy at 298.15 K (Hartree): -436.660037
Free energy at 298.15 K (Hartree): -436.702401
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1489.6680879511
Atomization energy at 298.15 K (kcal/mol): -1497.107834655
Atomization enthalpy at 298.15 K (kcal/mol): -1504.811762648
Atomization free energy at 298.15 K (kcal/mol): -1394.2641296271