Molecule SMILES: O=C1CC23CC(N2)C3O1
Rotational constants A, B, C (GHz): 4.19056, 1.45363, 1.32989
Dipole moment mu (Debye): 5.3066
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 958.3403
Zero-point vibrational energy (Hartree): 0.126561
Internal energy at 0 K (Hartree): -437.83353
Internal energy at 298.15 K (Hartree): -437.827186
Enthalpy at 298.15 K (Hartree): -437.826242
Free energy at 298.15 K (Hartree): -437.864178
Heat capacity at 298.15 K (cal/mol K): 26.117
Atomization energy at 0 K (kcal/mol): -1592.5977617121
Atomization energy at 298.15 K (kcal/mol): -1602.837453574
Atomization enthalpy at 298.15 K (kcal/mol): -1611.727373577
Atomization free energy at 298.15 K (kcal/mol): -1482.067071434