Molecule SMILES: OC1C2C3COC1CN23
Rotational constants A, B, C (GHz): 2.49605, 1.97733, 1.79222
Dipole moment mu (Debye): 1.1709
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 873.8622
Zero-point vibrational energy (Hartree): 0.151435
Internal energy at 0 K (Hartree): -439.065341
Internal energy at 298.15 K (Hartree): -439.058713
Enthalpy at 298.15 K (Hartree): -439.057769
Free energy at 298.15 K (Hartree): -439.096005
Heat capacity at 298.15 K (cal/mol K): 27.636
Atomization energy at 0 K (kcal/mol): -1737.7186305971
Atomization energy at 298.15 K (kcal/mol): -1749.557215391
Atomization enthalpy at 298.15 K (kcal/mol): -1759.633127404
Atomization free energy at 298.15 K (kcal/mol): -1613.8270186911