Molecule SMILES: OC12CC3C(NC1=O)C23
Rotational constants A, B, C (GHz): 2.67863, 2.04268, 1.47087
Dipole moment mu (Debye): 3.6395
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 890.832
Zero-point vibrational energy (Hartree): 0.125993
Internal energy at 0 K (Hartree): -437.890913
Internal energy at 298.15 K (Hartree): -437.88402
Enthalpy at 298.15 K (Hartree): -437.883076
Free energy at 298.15 K (Hartree): -437.921765
Heat capacity at 298.15 K (cal/mol K): 28.38
Atomization energy at 0 K (kcal/mol): -1628.6061106591
Atomization energy at 298.15 K (kcal/mol): -1638.5013000801
Atomization enthalpy at 298.15 K (kcal/mol): -1647.391220083
Atomization free energy at 298.15 K (kcal/mol): -1518.203432217