Molecule SMILES: CC1(C)C(C#N)C1(C)O
Rotational constants A, B, C (GHz): 2.0585, 1.42329, 1.1752
Dipole moment mu (Debye): 3.4242
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1181.3039
Zero-point vibrational energy (Hartree): 0.167867
Internal energy at 0 K (Hartree): -403.16387
Internal energy at 298.15 K (Hartree): -403.153571
Enthalpy at 298.15 K (Hartree): -403.152626
Free energy at 298.15 K (Hartree): -403.198172
Heat capacity at 298.15 K (cal/mol K): 38.399
Atomization energy at 0 K (kcal/mol): -1935.879697707
Atomization energy at 298.15 K (kcal/mol): -1947.1924299591
Atomization enthalpy at 298.15 K (kcal/mol): -1958.453706473
Atomization free energy at 298.15 K (kcal/mol): -1801.1560254431