Molecule SMILES: C(CO)COCCC#N
Rotational constants A, B, C (GHz): 11.86505, 0.40424, 0.39575
Dipole moment mu (Debye): 4.2476
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 2607.9139
Zero-point vibrational energy (Hartree): 0.168751
Internal energy at 0 K (Hartree): -440.285106
Internal energy at 298.15 K (Hartree): -440.274182
Enthalpy at 298.15 K (Hartree): -440.273238
Free energy at 298.15 K (Hartree): -440.323029
Heat capacity at 298.15 K (cal/mol K): 36.419
Atomization energy at 0 K (kcal/mol): -1875.2805260681
Atomization energy at 298.15 K (kcal/mol): -1886.200437686
Atomization enthalpy at 298.15 K (kcal/mol): -1897.462341709
Atomization free energy at 298.15 K (kcal/mol): -1742.5730402211