Molecule SMILES: OC12C3OC1C1(CN1)C23
Rotational constants A, B, C (GHz): 3.1293, 1.57876, 1.30865
Dipole moment mu (Debye): 1.6037
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 978.3206
Zero-point vibrational energy (Hartree): 0.124253
Internal energy at 0 K (Hartree): -437.763676
Internal energy at 298.15 K (Hartree): -437.756583
Enthalpy at 298.15 K (Hartree): -437.755639
Free energy at 298.15 K (Hartree): -437.794938
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1548.763748026
Atomization energy at 298.15 K (kcal/mol): -1558.533435647
Atomization enthalpy at 298.15 K (kcal/mol): -1567.42335565
Atomization free energy at 298.15 K (kcal/mol): -1438.618348274