Molecule SMILES: COC(=O)C1NC1CO
Rotational constants A, B, C (GHz): 2.77428, 1.02186, 0.8655
Dipole moment mu (Debye): 1.1121
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1373.8012
Zero-point vibrational energy (Hartree): 0.146685
Internal energy at 0 K (Hartree): -476.214667
Internal energy at 298.15 K (Hartree): -476.204937
Enthalpy at 298.15 K (Hartree): -476.203993
Free energy at 298.15 K (Hartree): -476.250461
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1694.7461867681
Atomization energy at 298.15 K (kcal/mol): -1704.637611135
Atomization enthalpy at 298.15 K (kcal/mol): -1714.713523148
Atomization free energy at 298.15 K (kcal/mol): -1573.81767236