Molecule SMILES: C1NC1C1OC11COC1
Rotational constants A, B, C (GHz): 4.13152, 0.9355, 0.8738
Dipole moment mu (Debye): 2.1878
Isotropic polarizability alpha (Bohr^3): 73.0
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1358.8237
Zero-point vibrational energy (Hartree): 0.147206
Internal energy at 0 K (Hartree): -439.003296
Internal energy at 298.15 K (Hartree): -438.995006
Enthalpy at 298.15 K (Hartree): -438.994062
Free energy at 298.15 K (Hartree): -439.037117
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1698.784834692
Atomization energy at 298.15 K (kcal/mol): -1709.580499528
Atomization enthalpy at 298.15 K (kcal/mol): -1719.656411541
Atomization free energy at 298.15 K (kcal/mol): -1576.874268699