Molecule SMILES: OCC1C2CN2CC1O
Rotational constants A, B, C (GHz): 2.84349, 1.3912, 1.15777
Dipole moment mu (Debye): 1.9922
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1115.9225
Zero-point vibrational energy (Hartree): 0.172784
Internal energy at 0 K (Hartree): -440.255212
Internal energy at 298.15 K (Hartree): -440.246899
Enthalpy at 298.15 K (Hartree): -440.245955
Free energy at 298.15 K (Hartree): -440.28783
Heat capacity at 298.15 K (cal/mol K): 32.777
Atomization energy at 0 K (kcal/mol): -1856.521772022
Atomization energy at 298.15 K (kcal/mol): -1869.080109639
Atomization enthalpy at 298.15 K (kcal/mol): -1880.342013662
Atomization free energy at 298.15 K (kcal/mol): -1720.4853509301