Molecule SMILES: CN1C2C3OC2(C=O)C13
Rotational constants A, B, C (GHz): 2.88564, 1.57304, 1.16086
Dipole moment mu (Debye): 3.486
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1040.4296
Zero-point vibrational energy (Hartree): 0.121515
Internal energy at 0 K (Hartree): -437.759046
Internal energy at 298.15 K (Hartree): -437.751233
Enthalpy at 298.15 K (Hartree): -437.750289
Free energy at 298.15 K (Hartree): -437.791627
Heat capacity at 298.15 K (cal/mol K): 29.25
Atomization energy at 0 K (kcal/mol): -1545.8583813561
Atomization energy at 298.15 K (kcal/mol): -1555.176262497
Atomization enthalpy at 298.15 K (kcal/mol): -1564.0661825
Atomization free energy at 298.15 K (kcal/mol): -1436.540665975