Molecule SMILES: CC1(C)C2CN=COC12
Rotational constants A, B, C (GHz): 2.98966, 1.40006, 1.30104
Dipole moment mu (Debye): 2.0797
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1086.7102
Zero-point vibrational energy (Hartree): 0.171814
Internal energy at 0 K (Hartree): -403.152134
Internal energy at 298.15 K (Hartree): -403.143642
Enthalpy at 298.15 K (Hartree): -403.142697
Free energy at 298.15 K (Hartree): -403.18479
Heat capacity at 298.15 K (cal/mol K): 32.773
Atomization energy at 0 K (kcal/mol): -1928.515252083
Atomization energy at 298.15 K (kcal/mol): -1940.9618930981
Atomization enthalpy at 298.15 K (kcal/mol): -1952.223169612
Atomization free energy at 298.15 K (kcal/mol): -1792.7587000051