Molecule SMILES: C1C(N1)(CCO)CCO
Rotational constants A, B, C (GHz): 2.63545, 0.88071, 0.78249
Dipole moment mu (Debye): 1.1742
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1555.9469
Zero-point vibrational energy (Hartree): 0.193059
Internal energy at 0 K (Hartree): -441.443997
Internal energy at 298.15 K (Hartree): -441.433373
Enthalpy at 298.15 K (Hartree): -441.432429
Free energy at 298.15 K (Hartree): -441.480694
Heat capacity at 298.15 K (cal/mol K): 38.167
Atomization energy at 0 K (kcal/mol): -1974.6434386731
Atomization energy at 298.15 K (kcal/mol): -1987.5287084791
Atomization enthalpy at 298.15 K (kcal/mol): -1999.976604512
Atomization free energy at 298.15 K (kcal/mol): -1827.7956650201