Molecule SMILES: CC1C2NC1(C=O)C2O
Rotational constants A, B, C (GHz): 2.06783, 1.63008, 1.25906
Dipole moment mu (Debye): 1.1392
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1084.0409
Zero-point vibrational energy (Hartree): 0.14636
Internal energy at 0 K (Hartree): -439.019107
Internal energy at 298.15 K (Hartree): -439.010369
Enthalpy at 298.15 K (Hartree): -439.009425
Free energy at 298.15 K (Hartree): -439.052616
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1708.7063794911
Atomization energy at 298.15 K (kcal/mol): -1719.2209202951
Atomization enthalpy at 298.15 K (kcal/mol): -1729.296832308
Atomization free energy at 298.15 K (kcal/mol): -1586.60003069