Molecule SMILES: COC1C(O)C1C1CN1
Rotational constants A, B, C (GHz): 3.00684, 1.10057, 1.03802
Dipole moment mu (Debye): 2.7665
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1272.5845
Zero-point vibrational energy (Hartree): 0.170318
Internal energy at 0 K (Hartree): -440.212133
Internal energy at 298.15 K (Hartree): -440.20274
Enthalpy at 298.15 K (Hartree): -440.201796
Free energy at 298.15 K (Hartree): -440.246956
Heat capacity at 298.15 K (cal/mol K): 34.424
Atomization energy at 0 K (kcal/mol): -1829.4893118111
Atomization energy at 298.15 K (kcal/mol): -1841.369939708
Atomization enthalpy at 298.15 K (kcal/mol): -1852.631843731
Atomization free energy at 298.15 K (kcal/mol): -1694.836548064