Molecule SMILES: OC12C3NC1C3OC2=O
Rotational constants A, B, C (GHz): 3.04041, 1.95541, 1.37695
Dipole moment mu (Debye): 4.9866
Isotropic polarizability alpha (Bohr^3): 61.04
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 876.4223
Zero-point vibrational energy (Hartree): 0.102237
Internal energy at 0 K (Hartree): -473.780611
Internal energy at 298.15 K (Hartree): -473.774228
Enthalpy at 298.15 K (Hartree): -473.773284
Free energy at 298.15 K (Hartree): -473.811197
Heat capacity at 298.15 K (cal/mol K): 25.809
Atomization energy at 0 K (kcal/mol): -1423.0573800921
Atomization energy at 298.15 K (kcal/mol): -1431.494866106
Atomization enthalpy at 298.15 K (kcal/mol): -1439.198794099
Atomization free energy at 298.15 K (kcal/mol): -1325.602722356