Molecule SMILES: O=C1CC2N1C21COC1
Rotational constants A, B, C (GHz): 3.67857, 1.26056, 1.16665
Dipole moment mu (Debye): 3.4764
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1068.5989
Zero-point vibrational energy (Hartree): 0.123947
Internal energy at 0 K (Hartree): -437.834687
Internal energy at 298.15 K (Hartree): -437.827209
Enthalpy at 298.15 K (Hartree): -437.826265
Free energy at 298.15 K (Hartree): -437.867082
Heat capacity at 298.15 K (cal/mol K): 28.032
Atomization energy at 0 K (kcal/mol): -1593.323789625
Atomization energy at 298.15 K (kcal/mol): -1602.8518862811
Atomization enthalpy at 298.15 K (kcal/mol): -1611.741806284
Atomization free energy at 298.15 K (kcal/mol): -1483.88935757