Molecule SMILES: CC(C)(C)OC(=O)C#N
Rotational constants A, B, C (GHz): 3.033, 1.03085, 0.93008
Dipole moment mu (Debye): 4.765
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.305
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1324.9739
Zero-point vibrational energy (Hartree): 0.144056
Internal energy at 0 K (Hartree): -439.133466
Internal energy at 298.15 K (Hartree): -439.123414
Enthalpy at 298.15 K (Hartree): -439.12247
Free energy at 298.15 K (Hartree): -439.168321
Heat capacity at 298.15 K (cal/mol K): 36.161
Atomization energy at 0 K (kcal/mol): -1780.4676812221
Atomization energy at 298.15 K (kcal/mol): -1790.1576752001
Atomization enthalpy at 298.15 K (kcal/mol): -1800.2335872131
Atomization free energy at 298.15 K (kcal/mol): -1659.205959535