Molecule SMILES: CCN1CC2OC(=O)C12
Rotational constants A, B, C (GHz): 3.42233, 1.13431, 0.96323
Dipole moment mu (Debye): 4.6153
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1254.0372
Zero-point vibrational energy (Hartree): 0.14742
Internal energy at 0 K (Hartree): -439.07326
Internal energy at 298.15 K (Hartree): -439.065035
Enthalpy at 298.15 K (Hartree): -439.064091
Free energy at 298.15 K (Hartree): -439.106518
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -1742.687874368
Atomization energy at 298.15 K (kcal/mol): -1753.5243272891
Atomization enthalpy at 298.15 K (kcal/mol): -1763.600239302
Atomization free energy at 298.15 K (kcal/mol): -1620.424020808