Molecule SMILES: Cn1c(noc1=O)OC
Rotational constants A, B, C (GHz): 3.3693, 1.33863, 0.96978
Dipole moment mu (Debye): 5.4704
Isotropic polarizability alpha (Bohr^3): 63.77
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1154.7703
Zero-point vibrational energy (Hartree): 0.112054
Internal energy at 0 K (Hartree): -491.10036
Internal energy at 298.15 K (Hartree): -491.091645
Enthalpy at 298.15 K (Hartree): -491.090701
Free energy at 298.15 K (Hartree): -491.134339
Heat capacity at 298.15 K (cal/mol K): 29.871
Atomization energy at 0 K (kcal/mol): -1474.7559640751
Atomization energy at 298.15 K (kcal/mol): -1482.618024336
Atomization enthalpy at 298.15 K (kcal/mol): -1490.914948334
Atomization free energy at 298.15 K (kcal/mol): -1372.436856571