Molecule SMILES: C1CN1CCOCCO
Rotational constants A, B, C (GHz): 5.01537, 0.56908, 0.54797
Dipole moment mu (Debye): 2.5509
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 2059.9368
Zero-point vibrational energy (Hartree): 0.193176
Internal energy at 0 K (Hartree): -441.430602
Internal energy at 298.15 K (Hartree): -441.420386
Enthalpy at 298.15 K (Hartree): -441.419442
Free energy at 298.15 K (Hartree): -441.467595
Heat capacity at 298.15 K (cal/mol K): 36.212
Atomization energy at 0 K (kcal/mol): -1966.2379556181
Atomization energy at 298.15 K (kcal/mol): -1979.379249096
Atomization enthalpy at 298.15 K (kcal/mol): -1991.827145129
Atomization free energy at 298.15 K (kcal/mol): -1819.575924629