Molecule SMILES: OCC1OC11C2CC1N2
Rotational constants A, B, C (GHz): 4.46731, 1.00365, 0.94379
Dipole moment mu (Debye): 1.084
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1268.4686
Zero-point vibrational energy (Hartree): 0.147908
Internal energy at 0 K (Hartree): -438.976478
Internal energy at 298.15 K (Hartree): -438.968513
Enthalpy at 298.15 K (Hartree): -438.967569
Free energy at 298.15 K (Hartree): -439.009435
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1681.9562983301
Atomization energy at 298.15 K (kcal/mol): -1692.955903591
Atomization enthalpy at 298.15 K (kcal/mol): -1703.031815604
Atomization free energy at 298.15 K (kcal/mol): -1559.503564561