Molecule SMILES: C1CC1OC(=O)CC#N
Rotational constants A, B, C (GHz): 2.595, 1.09618, 0.83301
Dipole moment mu (Debye): 2.4473
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1357.4398
Zero-point vibrational energy (Hartree): 0.122596
Internal energy at 0 K (Hartree): -437.911934
Internal energy at 298.15 K (Hartree): -437.902874
Enthalpy at 298.15 K (Hartree): -437.90193
Free energy at 298.15 K (Hartree): -437.948333
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1641.796977348
Atomization energy at 298.15 K (kcal/mol): -1650.332354766
Atomization enthalpy at 298.15 K (kcal/mol): -1659.222274769
Atomization free energy at 298.15 K (kcal/mol): -1534.875091329