Molecule SMILES: O=CC12CC3NC3C1O2
Rotational constants A, B, C (GHz): 4.33319, 1.28788, 1.14539
Dipole moment mu (Debye): 4.9187
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1050.5884
Zero-point vibrational energy (Hartree): 0.124362
Internal energy at 0 K (Hartree): -437.844808
Internal energy at 298.15 K (Hartree): -437.837551
Enthalpy at 298.15 K (Hartree): -437.836607
Free energy at 298.15 K (Hartree): -437.876652
Heat capacity at 298.15 K (cal/mol K): 27.958
Atomization energy at 0 K (kcal/mol): -1599.674808214
Atomization energy at 298.15 K (kcal/mol): -1609.3415843591
Atomization enthalpy at 298.15 K (kcal/mol): -1618.231504362
Atomization free energy at 298.15 K (kcal/mol): -1489.8946187