Molecule SMILES: OC1C(O)C11C2CN1C2
Rotational constants A, B, C (GHz): 2.98701, 1.46243, 1.21633
Dipole moment mu (Debye): 1.6755
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1057.4855
Zero-point vibrational energy (Hartree): 0.147489
Internal energy at 0 K (Hartree): -438.959598
Internal energy at 298.15 K (Hartree): -438.951625
Enthalpy at 298.15 K (Hartree): -438.950681
Free energy at 298.15 K (Hartree): -438.991951
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1671.3639464101
Atomization energy at 298.15 K (kcal/mol): -1682.358531599
Atomization enthalpy at 298.15 K (kcal/mol): -1692.434443612
Atomization free energy at 298.15 K (kcal/mol): -1548.532197205