Molecule SMILES: c1cnoc1OCCO
Rotational constants A, B, C (GHz): 5.59301, 0.81562, 0.7456
Dipole moment mu (Debye): 2.0232
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1471.9028
Zero-point vibrational energy (Hartree): 0.124065
Internal energy at 0 K (Hartree): -475.001272
Internal energy at 298.15 K (Hartree): -474.992892
Enthalpy at 298.15 K (Hartree): -474.991948
Free energy at 298.15 K (Hartree): -475.035694
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1561.1815236271
Atomization energy at 298.15 K (kcal/mol): -1570.142979656
Atomization enthalpy at 298.15 K (kcal/mol): -1579.032899659
Atomization free energy at 298.15 K (kcal/mol): -1452.763028643