Molecule SMILES: C1C2C3COCC1CN23
Rotational constants A, B, C (GHz): 2.48603, 2.05226, 1.62951
Dipole moment mu (Debye): 1.8858
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 922.3231
Zero-point vibrational energy (Hartree): 0.17564
Internal energy at 0 K (Hartree): -403.131539
Internal energy at 298.15 K (Hartree): -403.124816
Enthalpy at 298.15 K (Hartree): -403.123872
Free energy at 298.15 K (Hartree): -403.162324
Heat capacity at 298.15 K (cal/mol K): 28.185
Atomization energy at 0 K (kcal/mol): -1915.591704228
Atomization energy at 298.15 K (kcal/mol): -1929.148408664
Atomization enthalpy at 298.15 K (kcal/mol): -1940.410312687
Atomization free energy at 298.15 K (kcal/mol): -1778.661082811