Molecule SMILES: OCC12C3CCC1CN23
Rotational constants A, B, C (GHz): 3.15391, 1.35687, 1.32441
Dipole moment mu (Debye): 1.8819
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1074.2294
Zero-point vibrational energy (Hartree): 0.173441
Internal energy at 0 K (Hartree): -403.111868
Internal energy at 298.15 K (Hartree): -403.10412
Enthalpy at 298.15 K (Hartree): -403.103176
Free energy at 298.15 K (Hartree): -403.144194
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1903.2479746891
Atomization energy at 298.15 K (kcal/mol): -1916.1614824001
Atomization enthalpy at 298.15 K (kcal/mol): -1927.423386423
Atomization free energy at 298.15 K (kcal/mol): -1767.2843446411