Molecule SMILES: CN1CC2(CCO2)C1=O
Rotational constants A, B, C (GHz): 3.43001, 1.22223, 1.05541
Dipole moment mu (Debye): 3.726
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1190.2021
Zero-point vibrational energy (Hartree): 0.147421
Internal energy at 0 K (Hartree): -439.084606
Internal energy at 298.15 K (Hartree): -439.075806
Enthalpy at 298.15 K (Hartree): -439.074862
Free energy at 298.15 K (Hartree): -439.118695
Heat capacity at 298.15 K (cal/mol K): 31.154
Atomization energy at 0 K (kcal/mol): -1749.8075914821
Atomization energy at 298.15 K (kcal/mol): -1760.2832267281
Atomization enthalpy at 298.15 K (kcal/mol): -1770.359138741
Atomization free energy at 298.15 K (kcal/mol): -1628.065197901