Molecule SMILES: OC12C3OC1CC23C#N
Rotational constants A, B, C (GHz): 2.81165, 1.55399, 1.296
Dipole moment mu (Debye): 4.5275
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 971.8713
Zero-point vibrational energy (Hartree): 0.100791
Internal energy at 0 K (Hartree): -436.62005
Internal energy at 298.15 K (Hartree): -436.612834
Enthalpy at 298.15 K (Hartree): -436.611889
Free energy at 298.15 K (Hartree): -436.65165
Heat capacity at 298.15 K (cal/mol K): 27.814
Atomization energy at 0 K (kcal/mol): -1458.9797603061
Atomization energy at 298.15 K (kcal/mol): -1466.895158832
Atomization enthalpy at 298.15 K (kcal/mol): -1474.598459316
Atomization free energy at 298.15 K (kcal/mol): -1362.4174203681