Molecule SMILES: C(C=O)Oc1nnon1
Rotational constants A, B, C (GHz): 7.78189, 0.75266, 0.68925
Dipole moment mu (Debye): 0.7926
Isotropic polarizability alpha (Bohr^3): 57.43
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.08
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1464.7132
Zero-point vibrational energy (Hartree): 0.074963
Internal energy at 0 K (Hartree): -505.872536
Internal energy at 298.15 K (Hartree): -505.864693
Enthalpy at 298.15 K (Hartree): -505.863748
Free energy at 298.15 K (Hartree): -505.906721
Heat capacity at 298.15 K (cal/mol K): 26.033
Atomization energy at 0 K (kcal/mol): -1183.5328022291
Atomization energy at 298.15 K (kcal/mol): -1189.275764597
Atomization enthalpy at 298.15 K (kcal/mol): -1195.793073071
Atomization free energy at 298.15 K (kcal/mol): -1101.091297318