Molecule SMILES: N=COC(=O)CN1CC1
Rotational constants A, B, C (GHz): 6.21029, 0.72429, 0.67139
Dipole moment mu (Debye): 1.5393
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1636.3188
Zero-point vibrational energy (Hartree): 0.134384
Internal energy at 0 K (Hartree): -455.135844
Internal energy at 298.15 K (Hartree): -455.126698
Enthalpy at 298.15 K (Hartree): -455.125753
Free energy at 298.15 K (Hartree): -455.171233
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1633.3557262801
Atomization energy at 298.15 K (kcal/mol): -1642.725063159
Atomization enthalpy at 298.15 K (kcal/mol): -1652.207351658
Atomization free energy at 298.15 K (kcal/mol): -1518.806468366