Molecule SMILES: CC1(CC(=O)OC=N1)C
Rotational constants A, B, C (GHz): 2.75545, 1.44177, 1.20107
Dipole moment mu (Debye): 2.3598
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1088.2206
Zero-point vibrational energy (Hartree): 0.14702
Internal energy at 0 K (Hartree): -439.143753
Internal energy at 298.15 K (Hartree): -439.135277
Enthalpy at 298.15 K (Hartree): -439.134333
Free energy at 298.15 K (Hartree): -439.176607
Heat capacity at 298.15 K (cal/mol K): 32.316
Atomization energy at 0 K (kcal/mol): -1786.9228663051
Atomization energy at 298.15 K (kcal/mol): -1797.601814467
Atomization enthalpy at 298.15 K (kcal/mol): -1807.6777264801
Atomization free energy at 298.15 K (kcal/mol): -1664.405499109