Molecule SMILES: CC1CC2(COC2=N)O1
Rotational constants A, B, C (GHz): 3.08753, 1.32915, 1.09591
Dipole moment mu (Debye): 2.641
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1145.192
Zero-point vibrational energy (Hartree): 0.147297
Internal energy at 0 K (Hartree): -439.069259
Internal energy at 298.15 K (Hartree): -439.060926
Enthalpy at 298.15 K (Hartree): -439.059982
Free energy at 298.15 K (Hartree): -439.102716
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1740.1772108591
Atomization energy at 298.15 K (kcal/mol): -1750.945892808
Atomization enthalpy at 298.15 K (kcal/mol): -1761.021804821
Atomization free energy at 298.15 K (kcal/mol): -1618.03823159