Molecule SMILES: OC1C2NC1C21COC1
Rotational constants A, B, C (GHz): 4.25621, 1.18582, 1.05001
Dipole moment mu (Debye): 1.0699
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1137.3808
Zero-point vibrational energy (Hartree): 0.148651
Internal energy at 0 K (Hartree): -438.979138
Internal energy at 298.15 K (Hartree): -438.971645
Enthalpy at 298.15 K (Hartree): -438.9707
Free energy at 298.15 K (Hartree): -439.01136
Heat capacity at 298.15 K (cal/mol K): 29.314
Atomization energy at 0 K (kcal/mol): -1683.62547227
Atomization energy at 298.15 K (kcal/mol): -1694.9212617791
Atomization enthalpy at 298.15 K (kcal/mol): -1704.996546283
Atomization free energy at 298.15 K (kcal/mol): -1560.711519386