Molecule SMILES: OC1CC2(C1)CC(=O)N2
Rotational constants A, B, C (GHz): 5.72564, 0.84621, 0.83943
Dipole moment mu (Debye): 3.0244
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1373.3081
Zero-point vibrational energy (Hartree): 0.147164
Internal energy at 0 K (Hartree): -439.094703
Internal energy at 298.15 K (Hartree): -439.08628
Enthalpy at 298.15 K (Hartree): -439.085336
Free energy at 298.15 K (Hartree): -439.128023
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1756.1435498551
Atomization energy at 298.15 K (kcal/mol): -1766.855755994
Atomization enthalpy at 298.15 K (kcal/mol): -1776.931668007
Atomization free energy at 298.15 K (kcal/mol): -1633.9186018531