Molecule SMILES: CCC(C)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.21573, 1.29707, 1.15916
Dipole moment mu (Debye): 4.1457
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1215.1997
Zero-point vibrational energy (Hartree): 0.168839
Internal energy at 0 K (Hartree): -403.146472
Internal energy at 298.15 K (Hartree): -403.136471
Enthalpy at 298.15 K (Hartree): -403.135527
Free energy at 298.15 K (Hartree): -403.181296
Heat capacity at 298.15 K (cal/mol K): 36.223
Atomization energy at 0 K (kcal/mol): -1924.9622961251
Atomization energy at 298.15 K (kcal/mol): -1936.462026059
Atomization enthalpy at 298.15 K (kcal/mol): -1947.723930082
Atomization free energy at 298.15 K (kcal/mol): -1790.566183559