Molecule SMILES: CC1(CC(CO)C1)C#N
Rotational constants A, B, C (GHz): 3.13316, 0.92541, 0.84242
Dipole moment mu (Debye): 5.1456
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1436.1306
Zero-point vibrational energy (Hartree): 0.169836
Internal energy at 0 K (Hartree): -403.154184
Internal energy at 298.15 K (Hartree): -403.144424
Enthalpy at 298.15 K (Hartree): -403.14348
Free energy at 298.15 K (Hartree): -403.189169
Heat capacity at 298.15 K (cal/mol K): 35.677
Atomization energy at 0 K (kcal/mol): -1929.8016455331
Atomization energy at 298.15 K (kcal/mol): -1941.4526051361
Atomization enthalpy at 298.15 K (kcal/mol): -1952.714509159
Atomization free energy at 298.15 K (kcal/mol): -1795.5065619161