Molecule SMILES: c1c[nH]c2c1OC(=O)C2
Rotational constants A, B, C (GHz): 4.94197, 1.31659, 1.04638
Dipole moment mu (Debye): 5.2504
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1050.4791
Zero-point vibrational energy (Hartree): 0.103525
Internal energy at 0 K (Hartree): -436.747728
Internal energy at 298.15 K (Hartree): -436.741037
Enthalpy at 298.15 K (Hartree): -436.740093
Free energy at 298.15 K (Hartree): -436.778872
Heat capacity at 298.15 K (cal/mol K): 26.096
Atomization energy at 0 K (kcal/mol): -1539.0988544081
Atomization energy at 298.15 K (kcal/mol): -1547.343695159
Atomization enthalpy at 298.15 K (kcal/mol): -1555.047623152
Atomization free energy at 298.15 K (kcal/mol): -1442.250370366