Molecule SMILES: CC1CC2(O)COC2=N1
Rotational constants A, B, C (GHz): 3.0427, 1.42491, 1.17533
Dipole moment mu (Debye): 2.4439
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1094.4477
Zero-point vibrational energy (Hartree): 0.147544
Internal energy at 0 K (Hartree): -439.057697
Internal energy at 298.15 K (Hartree): -439.049578
Enthalpy at 298.15 K (Hartree): -439.048634
Free energy at 298.15 K (Hartree): -439.090017
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1732.9219518011
Atomization energy at 298.15 K (kcal/mol): -1743.824920676
Atomization enthalpy at 298.15 K (kcal/mol): -1753.900832689
Atomization free energy at 298.15 K (kcal/mol): -1610.069494799