Molecule SMILES: CC12CC1(CO)OC2=N
Rotational constants A, B, C (GHz): 2.70363, 1.29944, 1.04551
Dipole moment mu (Debye): 1.3278
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1189.6275
Zero-point vibrational energy (Hartree): 0.146236
Internal energy at 0 K (Hartree): -439.058296
Internal energy at 298.15 K (Hartree): -439.049229
Enthalpy at 298.15 K (Hartree): -439.048285
Free energy at 298.15 K (Hartree): -439.092282
Heat capacity at 298.15 K (cal/mol K): 33.488
Atomization energy at 0 K (kcal/mol): -1733.2978296921
Atomization energy at 298.15 K (kcal/mol): -1743.6059200351
Atomization enthalpy at 298.15 K (kcal/mol): -1753.6818320481
Atomization free energy at 298.15 K (kcal/mol): -1611.4908026841