Molecule SMILES: CC1COCOC1C#N
Rotational constants A, B, C (GHz): 2.0994, 1.70852, 1.21178
Dipole moment mu (Debye): 2.8115
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1077.7334
Zero-point vibrational energy (Hartree): 0.148743
Internal energy at 0 K (Hartree): -439.09925
Internal energy at 298.15 K (Hartree): -439.090912
Enthalpy at 298.15 K (Hartree): -439.089967
Free energy at 298.15 K (Hartree): -439.132094
Heat capacity at 298.15 K (cal/mol K): 31.219
Atomization energy at 0 K (kcal/mol): -1758.9968332781
Atomization energy at 298.15 K (kcal/mol): -1769.762377682
Atomization enthalpy at 298.15 K (kcal/mol): -1779.837662186
Atomization free energy at 298.15 K (kcal/mol): -1636.473190992