Molecule SMILES: OC1CN2C1C21COC1
Rotational constants A, B, C (GHz): 4.40215, 1.0509, 1.03462
Dipole moment mu (Debye): 2.6417
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1197.5359
Zero-point vibrational energy (Hartree): 0.147293
Internal energy at 0 K (Hartree): -438.997298
Internal energy at 298.15 K (Hartree): -438.98926
Enthalpy at 298.15 K (Hartree): -438.988315
Free energy at 298.15 K (Hartree): -439.030031
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1695.02103571
Atomization energy at 298.15 K (kcal/mol): -1705.9748328141
Atomization enthalpy at 298.15 K (kcal/mol): -1716.050117318
Atomization free energy at 298.15 K (kcal/mol): -1572.4277399251