Molecule SMILES: CC12NC1(C=O)C1OC21
Rotational constants A, B, C (GHz): 2.38168, 1.68881, 1.32274
Dipole moment mu (Debye): 3.8475
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1002.8679
Zero-point vibrational energy (Hartree): 0.122617
Internal energy at 0 K (Hartree): -437.820469
Internal energy at 298.15 K (Hartree): -437.812472
Enthalpy at 298.15 K (Hartree): -437.811528
Free energy at 298.15 K (Hartree): -437.853038
Heat capacity at 298.15 K (cal/mol K): 29.903
Atomization energy at 0 K (kcal/mol): -1584.401866663
Atomization energy at 298.15 K (kcal/mol): -1593.6042861481
Atomization enthalpy at 298.15 K (kcal/mol): -1602.494206151
Atomization free energy at 298.15 K (kcal/mol): -1475.076621174