Molecule SMILES: COC(C)(C)C(O)C#N
Rotational constants A, B, C (GHz): 2.12813, 1.37568, 1.04569
Dipole moment mu (Debye): 4.0383
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1235.3386
Zero-point vibrational energy (Hartree): 0.166916
Internal energy at 0 K (Hartree): -440.286013
Internal energy at 298.15 K (Hartree): -440.27506
Enthalpy at 298.15 K (Hartree): -440.274116
Free energy at 298.15 K (Hartree): -440.321933
Heat capacity at 298.15 K (cal/mol K): 39.125
Atomization energy at 0 K (kcal/mol): -1875.8496767311
Atomization energy at 298.15 K (kcal/mol): -1886.751390588
Atomization enthalpy at 298.15 K (kcal/mol): -1898.013294611
Atomization free energy at 298.15 K (kcal/mol): -1741.885290357