Molecule SMILES: OCC1(CCO1)C1CN1
Rotational constants A, B, C (GHz): 2.58677, 1.41042, 1.13472
Dipole moment mu (Debye): 2.2494
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1144.7004
Zero-point vibrational energy (Hartree): 0.17149
Internal energy at 0 K (Hartree): -440.233924
Internal energy at 298.15 K (Hartree): -440.225071
Enthalpy at 298.15 K (Hartree): -440.224127
Free energy at 298.15 K (Hartree): -440.267646
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1843.1633604301
Atomization energy at 298.15 K (kcal/mol): -1855.3828431871
Atomization enthalpy at 298.15 K (kcal/mol): -1866.64474721
Atomization free energy at 298.15 K (kcal/mol): -1707.8197092741