Molecule SMILES: CC12OC3(C#N)C1CC23
Rotational constants A, B, C (GHz): 3.71746, 1.38524, 1.15852
Dipole moment mu (Debye): 4.9851
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1055.1323
Zero-point vibrational energy (Hartree): 0.123305
Internal energy at 0 K (Hartree): -400.675299
Internal energy at 298.15 K (Hartree): -400.667675
Enthalpy at 298.15 K (Hartree): -400.666731
Free energy at 298.15 K (Hartree): -400.707228
Heat capacity at 298.15 K (cal/mol K): 29.422
Atomization energy at 0 K (kcal/mol): -1629.982237896
Atomization energy at 298.15 K (kcal/mol): -1639.419345747
Atomization enthalpy at 298.15 K (kcal/mol): -1648.30926575
Atomization free energy at 298.15 K (kcal/mol): -1520.511410319