Molecule SMILES: C1CN1C1C2COC12
Rotational constants A, B, C (GHz): 4.57413, 1.71228, 1.55634
Dipole moment mu (Debye): 1.2039
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 864.5796
Zero-point vibrational energy (Hartree): 0.142736
Internal energy at 0 K (Hartree): -363.7679
Internal energy at 298.15 K (Hartree): -363.760935
Enthalpy at 298.15 K (Hartree): -363.759991
Free energy at 298.15 K (Hartree): -363.799961
Heat capacity at 298.15 K (cal/mol K): 26.453
Atomization energy at 0 K (kcal/mol): -1591.595629839
Atomization energy at 298.15 K (kcal/mol): -1602.3341913561
Atomization enthalpy at 298.15 K (kcal/mol): -1611.817734873
Atomization free energy at 298.15 K (kcal/mol): -1477.963790083