Molecule SMILES: CC12NC(C3OC13)C2O
Rotational constants A, B, C (GHz): 2.25446, 1.95501, 1.55581
Dipole moment mu (Debye): 3.8036
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 943.871
Zero-point vibrational energy (Hartree): 0.147712
Internal energy at 0 K (Hartree): -439.011585
Internal energy at 298.15 K (Hartree): -439.003898
Enthalpy at 298.15 K (Hartree): -439.002954
Free energy at 298.15 K (Hartree): -439.043201
Heat capacity at 298.15 K (cal/mol K): 30.871
Atomization energy at 0 K (kcal/mol): -1703.9862567931
Atomization energy at 298.15 K (kcal/mol): -1715.160309556
Atomization enthalpy at 298.15 K (kcal/mol): -1725.236221569
Atomization free energy at 298.15 K (kcal/mol): -1580.692033455