Molecule SMILES: CC(C)C1(COC1)C#N
Rotational constants A, B, C (GHz): 1.97725, 1.45215, 1.20234
Dipole moment mu (Debye): 3.1129
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1176.529
Zero-point vibrational energy (Hartree): 0.169892
Internal energy at 0 K (Hartree): -403.147198
Internal energy at 298.15 K (Hartree): -403.13759
Enthalpy at 298.15 K (Hartree): -403.136646
Free energy at 298.15 K (Hartree): -403.181651
Heat capacity at 298.15 K (cal/mol K): 35.005
Atomization energy at 0 K (kcal/mol): -1925.4178676591
Atomization energy at 298.15 K (kcal/mol): -1937.1642086301
Atomization enthalpy at 298.15 K (kcal/mol): -1948.426112653
Atomization free energy at 298.15 K (kcal/mol): -1790.788949254