Molecule SMILES: CC1C(O)C2N3CC12C3
Rotational constants A, B, C (GHz): 2.80118, 1.56874, 1.31551
Dipole moment mu (Debye): 3.3056
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1050.5959
Zero-point vibrational energy (Hartree): 0.170734
Internal energy at 0 K (Hartree): -402.985694
Internal energy at 298.15 K (Hartree): -402.97753
Enthalpy at 298.15 K (Hartree): -402.976585
Free energy at 298.15 K (Hartree): -403.017852
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1824.0726541231
Atomization energy at 298.15 K (kcal/mol): -1836.72511809
Atomization enthalpy at 298.15 K (kcal/mol): -1847.986394604
Atomization free energy at 298.15 K (kcal/mol): -1688.003602563