Molecule SMILES: CC1OC1CC#N
Rotational constants A, B, C (GHz): 7.54833, 1.41097, 1.30013
Dipole moment mu (Debye): 5.0918
Isotropic polarizability alpha (Bohr^3): 58.32
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 904.0786
Zero-point vibrational energy (Hartree): 0.112342
Internal energy at 0 K (Hartree): -324.572987
Internal energy at 298.15 K (Hartree): -324.565602
Enthalpy at 298.15 K (Hartree): -324.564658
Free energy at 298.15 K (Hartree): -324.605037
Heat capacity at 298.15 K (cal/mol K): 25.512
Atomization energy at 0 K (kcal/mol): -1373.4766389841
Atomization energy at 298.15 K (kcal/mol): -1381.28536098
Atomization enthalpy at 298.15 K (kcal/mol): -1388.990543991
Atomization free energy at 298.15 K (kcal/mol): -1282.335976806