Molecule SMILES: COC12C(O)C3C1NC23
Rotational constants A, B, C (GHz): 2.30973, 1.85782, 1.25773
Dipole moment mu (Debye): 1.7662
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1028.2697
Zero-point vibrational energy (Hartree): 0.147045
Internal energy at 0 K (Hartree): -438.967023
Internal energy at 298.15 K (Hartree): -438.958804
Enthalpy at 298.15 K (Hartree): -438.95786
Free energy at 298.15 K (Hartree): -438.999842
Heat capacity at 298.15 K (cal/mol K): 31.233
Atomization energy at 0 K (kcal/mol): -1676.0232007351
Atomization energy at 298.15 K (kcal/mol): -1686.86341871
Atomization enthalpy at 298.15 K (kcal/mol): -1696.939330723
Atomization free energy at 298.15 K (kcal/mol): -1553.483870724