Molecule SMILES: OCC12C3C1C1C3CN21
Rotational constants A, B, C (GHz): 3.28537, 1.66133, 1.41717
Dipole moment mu (Debye): 1.6908
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 953.4613
Zero-point vibrational energy (Hartree): 0.14921
Internal energy at 0 K (Hartree): -401.844879
Internal energy at 298.15 K (Hartree): -401.837831
Enthalpy at 298.15 K (Hartree): -401.836887
Free energy at 298.15 K (Hartree): -401.876584
Heat capacity at 298.15 K (cal/mol K): 28.398
Atomization energy at 0 K (kcal/mol): -1736.0525942021
Atomization energy at 298.15 K (kcal/mol): -1747.6282527251
Atomization enthalpy at 298.15 K (kcal/mol): -1757.704164738
Atomization free energy at 298.15 K (kcal/mol): -1613.0702428371