Molecule SMILES: CC1(C#N)C2CC(O)C12
Rotational constants A, B, C (GHz): 3.31322, 1.186, 1.09564
Dipole moment mu (Debye): 5.4365
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1155.1164
Zero-point vibrational energy (Hartree): 0.147265
Internal energy at 0 K (Hartree): -401.931491
Internal energy at 298.15 K (Hartree): -401.922817
Enthalpy at 298.15 K (Hartree): -401.921873
Free energy at 298.15 K (Hartree): -401.964457
Heat capacity at 298.15 K (cal/mol K): 32.95
Atomization energy at 0 K (kcal/mol): -1790.40240371
Atomization energy at 298.15 K (kcal/mol): -1800.9577325991
Atomization enthalpy at 298.15 K (kcal/mol): -1811.033644612
Atomization free energy at 298.15 K (kcal/mol): -1668.211341194