Molecule SMILES: CC(C)(C#N)C(C)(C)O
Rotational constants A, B, C (GHz): 2.00325, 1.43973, 1.28284
Dipole moment mu (Debye): 5.0337
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1175.9309
Zero-point vibrational energy (Hartree): 0.190366
Internal energy at 0 K (Hartree): -404.374532
Internal energy at 298.15 K (Hartree): -404.36348
Enthalpy at 298.15 K (Hartree): -404.362536
Free energy at 298.15 K (Hartree): -404.409677
Heat capacity at 298.15 K (cal/mol K): 41.642
Atomization energy at 0 K (kcal/mol): -2067.7293787511
Atomization energy at 298.15 K (kcal/mol): -2080.346702214
Atomization enthalpy at 298.15 K (kcal/mol): -2092.794598247
Atomization free energy at 298.15 K (kcal/mol): -1920.163734802