Molecule SMILES: OCC1(CO)C2CN1C2
Rotational constants A, B, C (GHz): 2.50026, 1.59061, 1.22216
Dipole moment mu (Debye): 3.5045
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1079.8958
Zero-point vibrational energy (Hartree): 0.172673
Internal energy at 0 K (Hartree): -440.177578
Internal energy at 298.15 K (Hartree): -440.169379
Enthalpy at 298.15 K (Hartree): -440.168434
Free energy at 298.15 K (Hartree): -440.210472
Heat capacity at 298.15 K (cal/mol K): 32.337
Atomization energy at 0 K (kcal/mol): -1807.8057383161
Atomization energy at 298.15 K (kcal/mol): -1820.435611959
Atomization enthalpy at 298.15 K (kcal/mol): -1831.696888473
Atomization free energy at 298.15 K (kcal/mol): -1671.942509708