Molecule SMILES: OC1CC23NC(C12)C3=O
Rotational constants A, B, C (GHz): 4.06002, 1.33417, 1.22613
Dipole moment mu (Debye): 0.4276
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1009.3299
Zero-point vibrational energy (Hartree): 0.124952
Internal energy at 0 K (Hartree): -437.768259
Internal energy at 298.15 K (Hartree): -437.761188
Enthalpy at 298.15 K (Hartree): -437.760244
Free energy at 298.15 K (Hartree): -437.799673
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1551.639621773
Atomization energy at 298.15 K (kcal/mol): -1561.4231145921
Atomization enthalpy at 298.15 K (kcal/mol): -1570.313034595
Atomization free energy at 298.15 K (kcal/mol): -1441.589603389