Molecule SMILES: COCC1(CC#N)CN1
Rotational constants A, B, C (GHz): 2.32492, 1.11509, 0.84688
Dipole moment mu (Debye): 4.4109
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1394.2961
Zero-point vibrational energy (Hartree): 0.158471
Internal energy at 0 K (Hartree): -419.183819
Internal energy at 298.15 K (Hartree): -419.174093
Enthalpy at 298.15 K (Hartree): -419.173149
Free energy at 298.15 K (Hartree): -419.219252
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -1799.7937034041
Atomization energy at 298.15 K (kcal/mol): -1810.5768180601
Atomization enthalpy at 298.15 K (kcal/mol): -1821.245726078
Atomization free energy at 298.15 K (kcal/mol): -1672.1571177861