Molecule SMILES: CC1OC1C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.11057, 1.40616, 1.20527
Dipole moment mu (Debye): 4.3288
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1183.3879
Zero-point vibrational energy (Hartree): 0.168118
Internal energy at 0 K (Hartree): -403.150777
Internal energy at 298.15 K (Hartree): -403.140582
Enthalpy at 298.15 K (Hartree): -403.139638
Free energy at 298.15 K (Hartree): -403.185858
Heat capacity at 298.15 K (cal/mol K): 37.023
Atomization energy at 0 K (kcal/mol): -1927.6637223701
Atomization energy at 298.15 K (kcal/mol): -1939.041715558
Atomization enthalpy at 298.15 K (kcal/mol): -1950.303619581
Atomization free energy at 298.15 K (kcal/mol): -1793.428879617