Molecule SMILES: CC12OC3C1NC23C=O
Rotational constants A, B, C (GHz): 2.73158, 1.46621, 1.37598
Dipole moment mu (Debye): 2.3326
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1006.1788
Zero-point vibrational energy (Hartree): 0.122119
Internal energy at 0 K (Hartree): -437.779147
Internal energy at 298.15 K (Hartree): -437.771261
Enthalpy at 298.15 K (Hartree): -437.770317
Free energy at 298.15 K (Hartree): -437.811676
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1558.4719397651
Atomization energy at 298.15 K (kcal/mol): -1567.744012749
Atomization enthalpy at 298.15 K (kcal/mol): -1576.633932752
Atomization free energy at 298.15 K (kcal/mol): -1449.121593916