Molecule SMILES: CC(C#N)C1OC1C
Rotational constants A, B, C (GHz): 2.99536, 1.50547, 1.14554
Dipole moment mu (Debye): 2.4029
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1068.21
Zero-point vibrational energy (Hartree): 0.14049
Internal energy at 0 K (Hartree): -363.864689
Internal energy at 298.15 K (Hartree): -363.855883
Enthalpy at 298.15 K (Hartree): -363.854939
Free energy at 298.15 K (Hartree): -363.898553
Heat capacity at 298.15 K (cal/mol K): 31.059
Atomization energy at 0 K (kcal/mol): -1652.33159844
Atomization energy at 298.15 K (kcal/mol): -1661.914915888
Atomization enthalpy at 298.15 K (kcal/mol): -1671.398459405
Atomization free energy at 298.15 K (kcal/mol): -1539.831157411