Molecule SMILES: CN1C2C3OC3(C=O)C12
Rotational constants A, B, C (GHz): 2.39051, 1.86751, 1.2643
Dipole moment mu (Debye): 2.2554
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 987.9691
Zero-point vibrational energy (Hartree): 0.12233
Internal energy at 0 K (Hartree): -437.804671
Internal energy at 298.15 K (Hartree): -437.796744
Enthalpy at 298.15 K (Hartree): -437.795799
Free energy at 298.15 K (Hartree): -437.837274
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1574.488479481
Atomization energy at 298.15 K (kcal/mol): -1583.734824596
Atomization enthalpy at 298.15 K (kcal/mol): -1592.62411709
Atomization free energy at 298.15 K (kcal/mol): -1465.184569298