Molecule SMILES: COC1C2OC(=O)C12N
Rotational constants A, B, C (GHz): 2.52578, 1.44993, 1.18768
Dipole moment mu (Debye): 3.6168
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1089.5194
Zero-point vibrational energy (Hartree): 0.122916
Internal energy at 0 K (Hartree): -474.990903
Internal energy at 298.15 K (Hartree): -474.982235
Enthalpy at 298.15 K (Hartree): -474.981291
Free energy at 298.15 K (Hartree): -475.024478
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1554.6748828061
Atomization energy at 298.15 K (kcal/mol): -1563.455616243
Atomization enthalpy at 298.15 K (kcal/mol): -1572.345536246
Atomization free energy at 298.15 K (kcal/mol): -1445.724887699