Molecule SMILES: CN=C1CC=CC(C)O1
Rotational constants A, B, C (GHz): 2.58078, 1.35501, 0.9466
Dipole moment mu (Debye): 2.5723
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1286.675
Zero-point vibrational energy (Hartree): 0.170178
Internal energy at 0 K (Hartree): -403.16935
Internal energy at 298.15 K (Hartree): -403.159938
Enthalpy at 298.15 K (Hartree): -403.158994
Free energy at 298.15 K (Hartree): -403.204767
Heat capacity at 298.15 K (cal/mol K): 34.062
Atomization energy at 0 K (kcal/mol): -1939.318447027
Atomization energy at 298.15 K (kcal/mol): -1951.1877797621
Atomization enthalpy at 298.15 K (kcal/mol): -1962.449683785
Atomization free energy at 298.15 K (kcal/mol): -1805.294447298