Molecule SMILES: CN1C2C3OC3C(=O)C12
Rotational constants A, B, C (GHz): 2.40967, 1.87754, 1.48815
Dipole moment mu (Debye): 2.5745
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 931.9225
Zero-point vibrational energy (Hartree): 0.124051
Internal energy at 0 K (Hartree): -437.834024
Internal energy at 298.15 K (Hartree): -437.826535
Enthalpy at 298.15 K (Hartree): -437.82559
Free energy at 298.15 K (Hartree): -437.866068
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1592.907751158
Atomization energy at 298.15 K (kcal/mol): -1602.428945215
Atomization enthalpy at 298.15 K (kcal/mol): -1611.318237709
Atomization free energy at 298.15 K (kcal/mol): -1483.253063444