Molecule SMILES: OCC1CN1CC1CN1
Rotational constants A, B, C (GHz): 3.72652, 0.88845, 0.834
Dipole moment mu (Debye): 3.2821
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1457.3517
Zero-point vibrational energy (Hartree): 0.182824
Internal energy at 0 K (Hartree): -420.33081
Internal energy at 298.15 K (Hartree): -420.321369
Enthalpy at 298.15 K (Hartree): -420.320425
Free energy at 298.15 K (Hartree): -420.366195
Heat capacity at 298.15 K (cal/mol K): 34.647
Atomization energy at 0 K (kcal/mol): -1891.689258909
Atomization energy at 298.15 K (kcal/mol): -1904.428319118
Atomization enthalpy at 298.15 K (kcal/mol): -1916.283219146
Atomization free energy at 298.15 K (kcal/mol): -1750.651591087