Molecule SMILES: CC12CC(=N)OC1C2O
Rotational constants A, B, C (GHz): 2.57347, 1.53178, 1.28218
Dipole moment mu (Debye): 3.2597
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1059.2581
Zero-point vibrational energy (Hartree): 0.147235
Internal energy at 0 K (Hartree): -439.087204
Internal energy at 298.15 K (Hartree): -439.078688
Enthalpy at 298.15 K (Hartree): -439.077744
Free energy at 298.15 K (Hartree): -439.120129
Heat capacity at 298.15 K (cal/mol K): 32.389
Atomization energy at 0 K (kcal/mol): -1751.437859864
Atomization energy at 298.15 K (kcal/mol): -1762.091707666
Atomization enthalpy at 298.15 K (kcal/mol): -1772.167619679
Atomization free energy at 298.15 K (kcal/mol): -1628.9650458071