Molecule SMILES: Cn1c(=O)oc(n1)OC
Rotational constants A, B, C (GHz): 3.62741, 1.21132, 0.91865
Dipole moment mu (Debye): 4.1724
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1219.3774
Zero-point vibrational energy (Hartree): 0.11227
Internal energy at 0 K (Hartree): -491.117305
Internal energy at 298.15 K (Hartree): -491.108658
Enthalpy at 298.15 K (Hartree): -491.107713
Free energy at 298.15 K (Hartree): -491.151139
Heat capacity at 298.15 K (cal/mol K): 29.764
Atomization energy at 0 K (kcal/mol): -1485.38910408
Atomization energy at 298.15 K (kcal/mol): -1493.293834953
Atomization enthalpy at 298.15 K (kcal/mol): -1501.590131442
Atomization free energy at 298.15 K (kcal/mol): -1382.979007771