Molecule SMILES: COCC1OC1C#N
Rotational constants A, B, C (GHz): 4.1778, 1.12275, 0.94883
Dipole moment mu (Debye): 3.1347
Isotropic polarizability alpha (Bohr^3): 63.05
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1193.1769
Zero-point vibrational energy (Hartree): 0.11694
Internal energy at 0 K (Hartree): -399.767747
Internal energy at 298.15 K (Hartree): -399.759335
Enthalpy at 298.15 K (Hartree): -399.758391
Free energy at 298.15 K (Hartree): -399.801595
Heat capacity at 298.15 K (cal/mol K): 28.499
Atomization energy at 0 K (kcal/mol): -1455.166388113
Atomization energy at 298.15 K (kcal/mol): -1463.21921111
Atomization enthalpy at 298.15 K (kcal/mol): -1471.516762617
Atomization free energy at 298.15 K (kcal/mol): -1355.7708450401