Molecule SMILES: C1C(=O)CNC12COC2
Rotational constants A, B, C (GHz): 3.78178, 1.12785, 1.03406
Dipole moment mu (Debye): 1.8597
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1176.4415
Zero-point vibrational energy (Hartree): 0.148074
Internal energy at 0 K (Hartree): -439.077912
Internal energy at 298.15 K (Hartree): -439.069941
Enthalpy at 298.15 K (Hartree): -439.068997
Free energy at 298.15 K (Hartree): -439.111107
Heat capacity at 298.15 K (cal/mol K): 30.047
Atomization energy at 0 K (kcal/mol): -1745.6070462361
Atomization energy at 298.15 K (kcal/mol): -1756.602886443
Atomization enthalpy at 298.15 K (kcal/mol): -1766.6787984561
Atomization free energy at 298.15 K (kcal/mol): -1623.303659609