Molecule SMILES: c1[nH]c2c(n1)COC2=O
Rotational constants A, B, C (GHz): 3.47046, 1.66896, 1.13506
Dipole moment mu (Debye): 3.5766
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 966.1559
Zero-point vibrational energy (Hartree): 0.093183
Internal energy at 0 K (Hartree): -452.81381
Internal energy at 298.15 K (Hartree): -452.807519
Enthalpy at 298.15 K (Hartree): -452.806575
Free energy at 298.15 K (Hartree): -452.844627
Heat capacity at 298.15 K (cal/mol K): 24.037
Atomization energy at 0 K (kcal/mol): -1431.9617328021
Atomization energy at 298.15 K (kcal/mol): -1439.5683969001
Atomization enthalpy at 298.15 K (kcal/mol): -1446.679328888
Atomization free energy at 298.15 K (kcal/mol): -1341.285427284