Molecule SMILES: OCC12C3CC(N13)C2=O
Rotational constants A, B, C (GHz): 2.74236, 1.62091, 1.16527
Dipole moment mu (Debye): 2.0349
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1037.9408
Zero-point vibrational energy (Hartree): 0.124161
Internal energy at 0 K (Hartree): -437.833981
Internal energy at 298.15 K (Hartree): -437.826094
Enthalpy at 298.15 K (Hartree): -437.82515
Free energy at 298.15 K (Hartree): -437.866911
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1592.8807682711
Atomization energy at 298.15 K (kcal/mol): -1602.152213746
Atomization enthalpy at 298.15 K (kcal/mol): -1611.042133749
Atomization free energy at 298.15 K (kcal/mol): -1483.7820535311