Molecule SMILES: C1CC11N=COC2CC12
Rotational constants A, B, C (GHz): 3.01818, 1.65187, 1.25921
Dipole moment mu (Debye): 1.8787
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1017.6372
Zero-point vibrational energy (Hartree): 0.149444
Internal energy at 0 K (Hartree): -401.931532
Internal energy at 298.15 K (Hartree): -401.924318
Enthalpy at 298.15 K (Hartree): -401.923374
Free energy at 298.15 K (Hartree): -401.963207
Heat capacity at 298.15 K (cal/mol K): 29.16
Atomization energy at 0 K (kcal/mol): -1790.428131579
Atomization energy at 298.15 K (kcal/mol): -1801.8996236081
Atomization enthalpy at 298.15 K (kcal/mol): -1811.975535621
Atomization free energy at 298.15 K (kcal/mol): -1667.426954944