Molecule SMILES: COC1C(O)C1N1CC1
Rotational constants A, B, C (GHz): 2.18079, 1.42828, 1.03965
Dipole moment mu (Debye): 2.8063
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1227.6268
Zero-point vibrational energy (Hartree): 0.168966
Internal energy at 0 K (Hartree): -440.204992
Internal energy at 298.15 K (Hartree): -440.195383
Enthalpy at 298.15 K (Hartree): -440.194439
Free energy at 298.15 K (Hartree): -440.239915
Heat capacity at 298.15 K (cal/mol K): 34.846
Atomization energy at 0 K (kcal/mol): -1825.0082700421
Atomization energy at 298.15 K (kcal/mol): -1836.753355995
Atomization enthalpy at 298.15 K (kcal/mol): -1848.015260018
Atomization free energy at 298.15 K (kcal/mol): -1690.418257195