Molecule SMILES: CC1OCOC1CC#N
Rotational constants A, B, C (GHz): 2.90406, 1.1722, 0.91516
Dipole moment mu (Debye): 4.7786
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1266.8258
Zero-point vibrational energy (Hartree): 0.147737
Internal energy at 0 K (Hartree): -439.102661
Internal energy at 298.15 K (Hartree): -439.093832
Enthalpy at 298.15 K (Hartree): -439.092888
Free energy at 298.15 K (Hartree): -439.136932
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1761.1372664771
Atomization energy at 298.15 K (kcal/mol): -1771.594703962
Atomization enthalpy at 298.15 K (kcal/mol): -1781.670615975
Atomization free energy at 298.15 K (kcal/mol): -1639.509079534