Molecule SMILES: COc1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 7.12353, 1.35252, 1.14493
Dipole moment mu (Debye): 3.6185
Isotropic polarizability alpha (Bohr^3): 55.85
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 970.385
Zero-point vibrational energy (Hartree): 0.096631
Internal energy at 0 K (Hartree): -431.95481
Internal energy at 298.15 K (Hartree): -431.947297
Enthalpy at 298.15 K (Hartree): -431.946353
Free energy at 298.15 K (Hartree): -431.986876
Heat capacity at 298.15 K (cal/mol K): 26.217
Atomization energy at 0 K (kcal/mol): -1275.341761492
Atomization energy at 298.15 K (kcal/mol): -1282.180354574
Atomization enthalpy at 298.15 K (kcal/mol): -1289.291914071
Atomization free energy at 298.15 K (kcal/mol): -1187.582745315