Molecule SMILES: CC12OC3C(NC1=O)C23
Rotational constants A, B, C (GHz): 2.58172, 2.14972, 1.48531
Dipole moment mu (Debye): 4.0737
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 892.786
Zero-point vibrational energy (Hartree): 0.124991
Internal energy at 0 K (Hartree): -437.877548
Internal energy at 298.15 K (Hartree): -437.870455
Enthalpy at 298.15 K (Hartree): -437.869511
Free energy at 298.15 K (Hartree): -437.908677
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1620.219452874
Atomization energy at 298.15 K (kcal/mol): -1629.989140495
Atomization enthalpy at 298.15 K (kcal/mol): -1638.879060498
Atomization free energy at 298.15 K (kcal/mol): -1509.9905944251