Molecule SMILES: CC(C)(C#N)C1COC1
Rotational constants A, B, C (GHz): 2.26744, 1.30667, 1.18572
Dipole moment mu (Debye): 4.6349
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1184.8708
Zero-point vibrational energy (Hartree): 0.16968
Internal energy at 0 K (Hartree): -403.145305
Internal energy at 298.15 K (Hartree): -403.135655
Enthalpy at 298.15 K (Hartree): -403.134711
Free energy at 298.15 K (Hartree): -403.179788
Heat capacity at 298.15 K (cal/mol K): 35.09
Atomization energy at 0 K (kcal/mol): -1924.229993122
Atomization energy at 298.15 K (kcal/mol): -1935.949978715
Atomization enthalpy at 298.15 K (kcal/mol): -1947.211882738
Atomization free energy at 298.15 K (kcal/mol): -1789.619899987