Molecule SMILES: CC1N=COC11CCC1
Rotational constants A, B, C (GHz): 2.6792, 1.57364, 1.22818
Dipole moment mu (Debye): 1.7742
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1086.9629
Zero-point vibrational energy (Hartree): 0.172185
Internal energy at 0 K (Hartree): -403.161669
Internal energy at 298.15 K (Hartree): -403.153521
Enthalpy at 298.15 K (Hartree): -403.152577
Free energy at 298.15 K (Hartree): -403.194801
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1934.498550398
Atomization energy at 298.15 K (kcal/mol): -1947.161054509
Atomization enthalpy at 298.15 K (kcal/mol): -1958.422958532
Atomization free energy at 298.15 K (kcal/mol): -1799.040692604