Molecule SMILES: OCC1OC1CN1CC1
Rotational constants A, B, C (GHz): 4.10134, 0.75031, 0.74217
Dipole moment mu (Debye): 1.5826
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1605.0657
Zero-point vibrational energy (Hartree): 0.169801
Internal energy at 0 K (Hartree): -440.217453
Internal energy at 298.15 K (Hartree): -440.208013
Enthalpy at 298.15 K (Hartree): -440.207069
Free energy at 298.15 K (Hartree): -440.25304
Heat capacity at 298.15 K (cal/mol K): 34.055
Atomization energy at 0 K (kcal/mol): -1832.8276596911
Atomization energy at 298.15 K (kcal/mol): -1844.678794665
Atomization enthalpy at 298.15 K (kcal/mol): -1855.940698688
Atomization free energy at 298.15 K (kcal/mol): -1698.65431282