Molecule SMILES: Cn1c(=O)[nH]c(n1)OC
Rotational constants A, B, C (GHz): 3.60937, 1.184, 0.90171
Dipole moment mu (Debye): 3.4579
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1248.2669
Zero-point vibrational energy (Hartree): 0.124665
Internal energy at 0 K (Hartree): -471.244427
Internal energy at 298.15 K (Hartree): -471.235479
Enthalpy at 298.15 K (Hartree): -471.234535
Free energy at 298.15 K (Hartree): -471.278449
Heat capacity at 298.15 K (cal/mol K): 31.237
Atomization energy at 0 K (kcal/mol): -1552.888364683
Atomization energy at 298.15 K (kcal/mol): -1561.492768091
Atomization enthalpy at 298.15 K (kcal/mol): -1570.382688094
Atomization free energy at 298.15 K (kcal/mol): -1443.858675933