Molecule SMILES: c1[nH]c2c(n1)OC(=O)C2
Rotational constants A, B, C (GHz): 5.03366, 1.34925, 1.07113
Dipole moment mu (Debye): 6.342
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1014.4181
Zero-point vibrational energy (Hartree): 0.092227
Internal energy at 0 K (Hartree): -452.804793
Internal energy at 298.15 K (Hartree): -452.798357
Enthalpy at 298.15 K (Hartree): -452.797413
Free energy at 298.15 K (Hartree): -452.835791
Heat capacity at 298.15 K (cal/mol K): 24.635
Atomization energy at 0 K (kcal/mol): -1426.3034841491
Atomization energy at 298.15 K (kcal/mol): -1433.819159442
Atomization enthalpy at 298.15 K (kcal/mol): -1440.93009143
Atomization free energy at 298.15 K (kcal/mol): -1335.74075776