Molecule SMILES: COC1CCNC(=O)O1
Rotational constants A, B, C (GHz): 2.68959, 1.32611, 0.9307
Dipole moment mu (Debye): 4.4462
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1241.5971
Zero-point vibrational energy (Hartree): 0.148561
Internal energy at 0 K (Hartree): -476.268968
Internal energy at 298.15 K (Hartree): -476.260189
Enthalpy at 298.15 K (Hartree): -476.259245
Free energy at 298.15 K (Hartree): -476.303135
Heat capacity at 298.15 K (cal/mol K): 31.568
Atomization energy at 0 K (kcal/mol): -1728.820552977
Atomization energy at 298.15 K (kcal/mol): -1739.308738403
Atomization enthalpy at 298.15 K (kcal/mol): -1749.384650416
Atomization free energy at 298.15 K (kcal/mol): -1606.8710814261