Molecule SMILES: CC(CC#N)C1OC1C
Rotational constants A, B, C (GHz): 2.98715, 0.89701, 0.76713
Dipole moment mu (Debye): 3.5778
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1509.5421
Zero-point vibrational energy (Hartree): 0.168793
Internal energy at 0 K (Hartree): -403.154136
Internal energy at 298.15 K (Hartree): -403.144035
Enthalpy at 298.15 K (Hartree): -403.143091
Free energy at 298.15 K (Hartree): -403.189995
Heat capacity at 298.15 K (cal/mol K): 35.933
Atomization energy at 0 K (kcal/mol): -1929.771525101
Atomization energy at 298.15 K (kcal/mol): -1941.208504135
Atomization enthalpy at 298.15 K (kcal/mol): -1952.4704081581
Atomization free energy at 298.15 K (kcal/mol): -1796.02488435