Molecule SMILES: CC(O)(CC#N)C1CO1
Rotational constants A, B, C (GHz): 3.55529, 1.0144, 0.95076
Dipole moment mu (Debye): 4.931
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1271.0584
Zero-point vibrational energy (Hartree): 0.145453
Internal energy at 0 K (Hartree): -439.079917
Internal energy at 298.15 K (Hartree): -439.070543
Enthalpy at 298.15 K (Hartree): -439.069599
Free energy at 298.15 K (Hartree): -439.114143
Heat capacity at 298.15 K (cal/mol K): 34.473
Atomization energy at 0 K (kcal/mol): -1746.8652017811
Atomization energy at 298.15 K (kcal/mol): -1756.9806468611
Atomization enthalpy at 298.15 K (kcal/mol): -1767.056558874
Atomization free energy at 298.15 K (kcal/mol): -1625.2087769331