Molecule SMILES: OC12C3C1N1C3C2C1=O
Rotational constants A, B, C (GHz): 3.19984, 1.82194, 1.50205
Dipole moment mu (Debye): 2.7367
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 858.3481
Zero-point vibrational energy (Hartree): 0.101242
Internal energy at 0 K (Hartree): -436.595391
Internal energy at 298.15 K (Hartree): -436.589007
Enthalpy at 298.15 K (Hartree): -436.588063
Free energy at 298.15 K (Hartree): -436.626022
Heat capacity at 298.15 K (cal/mol K): 25.847
Atomization energy at 0 K (kcal/mol): -1443.5060158751
Atomization energy at 298.15 K (kcal/mol): -1451.9435018891
Atomization enthalpy at 298.15 K (kcal/mol): -1459.647429882
Atomization free energy at 298.15 K (kcal/mol): -1346.335619716