Molecule SMILES: COC(=O)c1cnon1
Rotational constants A, B, C (GHz): 4.83218, 1.04878, 0.86646
Dipole moment mu (Debye): 2.6021
Isotropic polarizability alpha (Bohr^3): 61.62
HOMO energy (Hartree): -0.303
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1238.7256
Zero-point vibrational energy (Hartree): 0.088601
Internal energy at 0 K (Hartree): -489.865051
Internal energy at 298.15 K (Hartree): -489.857162
Enthalpy at 298.15 K (Hartree): -489.856217
Free energy at 298.15 K (Hartree): -489.898606
Heat capacity at 298.15 K (cal/mol K): 26.767
Atomization energy at 0 K (kcal/mol): -1327.440068708
Atomization energy at 298.15 K (kcal/mol): -1334.0433459151
Atomization enthalpy at 298.15 K (kcal/mol): -1341.1536503941
Atomization free energy at 298.15 K (kcal/mol): -1238.2258591601