Molecule SMILES: OCC12CN1CCCC2
Rotational constants A, B, C (GHz): 2.93753, 1.24881, 1.04548
Dipole moment mu (Debye): 1.913
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1235.3658
Zero-point vibrational energy (Hartree): 0.19613
Internal energy at 0 K (Hartree): -404.329496
Internal energy at 298.15 K (Hartree): -404.320824
Enthalpy at 298.15 K (Hartree): -404.31988
Free energy at 298.15 K (Hartree): -404.362672
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -2039.468883427
Atomization energy at 298.15 K (kcal/mol): -2053.57967831
Atomization enthalpy at 298.15 K (kcal/mol): -2066.027574343
Atomization free energy at 298.15 K (kcal/mol): -1890.667674257