Molecule SMILES: COC(=O)CC1CN1
Rotational constants A, B, C (GHz): 4.16505, 1.26441, 1.07553
Dipole moment mu (Debye): 2.1318
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1119.3943
Zero-point vibrational energy (Hartree): 0.141791
Internal energy at 0 K (Hartree): -401.001286
Internal energy at 298.15 K (Hartree): -400.992658
Enthalpy at 298.15 K (Hartree): -400.991714
Free energy at 298.15 K (Hartree): -401.035674
Heat capacity at 298.15 K (cal/mol K): 29.636
Atomization energy at 0 K (kcal/mol): -1601.3715925501
Atomization energy at 298.15 K (kcal/mol): -1611.065979091
Atomization enthalpy at 298.15 K (kcal/mol): -1620.549522608
Atomization free energy at 298.15 K (kcal/mol): -1488.943942565