Molecule SMILES: Cc1c(ocn1)CO
Rotational constants A, B, C (GHz): 3.31889, 1.89127, 1.26491
Dipole moment mu (Debye): 1.2954
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 925.7993
Zero-point vibrational energy (Hartree): 0.11931
Internal energy at 0 K (Hartree): -399.830803
Internal energy at 298.15 K (Hartree): -399.823102
Enthalpy at 298.15 K (Hartree): -399.822158
Free energy at 298.15 K (Hartree): -399.863266
Heat capacity at 298.15 K (cal/mol K): 27.397
Atomization energy at 0 K (kcal/mol): -1494.7345956171
Atomization energy at 298.15 K (kcal/mol): -1503.2335775131
Atomization enthalpy at 298.15 K (kcal/mol): -1511.53112902
Atomization free energy at 298.15 K (kcal/mol): -1394.4699525791