Molecule SMILES: OC1CC2NC3COC123
Rotational constants A, B, C (GHz): 2.63153, 1.70877, 1.32523
Dipole moment mu (Debye): 2.2964
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1000.5754
Zero-point vibrational energy (Hartree): 0.148476
Internal energy at 0 K (Hartree): -439.008426
Internal energy at 298.15 K (Hartree): -439.000862
Enthalpy at 298.15 K (Hartree): -438.999918
Free energy at 298.15 K (Hartree): -439.040381
Heat capacity at 298.15 K (cal/mol K): 29.975
Atomization energy at 0 K (kcal/mol): -1702.003955862
Atomization energy at 298.15 K (kcal/mol): -1713.255192232
Atomization enthalpy at 298.15 K (kcal/mol): -1723.331104245
Atomization free energy at 298.15 K (kcal/mol): -1578.9224580751