Molecule SMILES: C1c2c(non2)OCO1
Rotational constants A, B, C (GHz): 3.7149, 1.6485, 1.17854
Dipole moment mu (Debye): 4.1766
Isotropic polarizability alpha (Bohr^3): 59.1
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 941.7735
Zero-point vibrational energy (Hartree): 0.091489
Internal energy at 0 K (Hartree): -489.829829
Internal energy at 298.15 K (Hartree): -489.82362
Enthalpy at 298.15 K (Hartree): -489.822676
Free energy at 298.15 K (Hartree): -489.860619
Heat capacity at 298.15 K (cal/mol K): 23.742
Atomization energy at 0 K (kcal/mol): -1305.3379467101
Atomization energy at 298.15 K (kcal/mol): -1312.995439037
Atomization enthalpy at 298.15 K (kcal/mol): -1320.1063710251
Atomization free energy at 298.15 K (kcal/mol): -1214.388674777