Molecule SMILES: COC1C2NC1C1OC21
Rotational constants A, B, C (GHz): 3.5115, 1.33918, 1.22761
Dipole moment mu (Debye): 1.361
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1070.1171
Zero-point vibrational energy (Hartree): 0.148577
Internal energy at 0 K (Hartree): -438.992627
Internal energy at 298.15 K (Hartree): -438.985238
Enthalpy at 298.15 K (Hartree): -438.984294
Free energy at 298.15 K (Hartree): -439.024631
Heat capacity at 298.15 K (cal/mol K): 29.025
Atomization energy at 0 K (kcal/mol): -1692.0899411711
Atomization energy at 298.15 K (kcal/mol): -1703.4509916161
Atomization enthalpy at 298.15 K (kcal/mol): -1713.526903629
Atomization free energy at 298.15 K (kcal/mol): -1569.039191325