Molecule SMILES: NC12C3CC(OC1=O)C23
Rotational constants A, B, C (GHz): 2.5867, 2.0859, 1.41561
Dipole moment mu (Debye): 3.4006
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 911.1503
Zero-point vibrational energy (Hartree): 0.126504
Internal energy at 0 K (Hartree): -437.890628
Internal energy at 298.15 K (Hartree): -437.883662
Enthalpy at 298.15 K (Hartree): -437.882718
Free energy at 298.15 K (Hartree): -437.921752
Heat capacity at 298.15 K (cal/mol K): 27.877
Atomization energy at 0 K (kcal/mol): -1628.427270594
Atomization energy at 298.15 K (kcal/mol): -1638.2766518581
Atomization enthalpy at 298.15 K (kcal/mol): -1647.166571861
Atomization free energy at 298.15 K (kcal/mol): -1518.1952746