Molecule SMILES: OC1C2C3C(C=O)N2C13
Rotational constants A, B, C (GHz): 5.85973, 0.96742, 0.94679
Dipole moment mu (Debye): 3.7438
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1219.855
Zero-point vibrational energy (Hartree): 0.123163
Internal energy at 0 K (Hartree): -437.776286
Internal energy at 298.15 K (Hartree): -437.768636
Enthalpy at 298.15 K (Hartree): -437.767692
Free energy at 298.15 K (Hartree): -437.808852
Heat capacity at 298.15 K (cal/mol K): 28.686
Atomization energy at 0 K (kcal/mol): -1556.6766365161
Atomization energy at 298.15 K (kcal/mol): -1566.096801624
Atomization enthalpy at 298.15 K (kcal/mol): -1574.986721627
Atomization free energy at 298.15 K (kcal/mol): -1447.3495085001