Molecule SMILES: OC1C2C3OCCN2C13
Rotational constants A, B, C (GHz): 3.92437, 1.43583, 1.22937
Dipole moment mu (Debye): 1.1143
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1023.3482
Zero-point vibrational energy (Hartree): 0.14961
Internal energy at 0 K (Hartree): -439.002451
Internal energy at 298.15 K (Hartree): -438.995437
Enthalpy at 298.15 K (Hartree): -438.994493
Free energy at 298.15 K (Hartree): -439.033496
Heat capacity at 298.15 K (cal/mol K): 28.719
Atomization energy at 0 K (kcal/mol): -1698.2545895871
Atomization energy at 298.15 K (kcal/mol): -1709.850955907
Atomization enthalpy at 298.15 K (kcal/mol): -1719.92686792
Atomization free energy at 298.15 K (kcal/mol): -1574.6020586101