Molecule SMILES: COc1cc(=O)nc[nH]1
Rotational constants A, B, C (GHz): 3.98618, 1.16133, 0.90461
Dipole moment mu (Debye): 9.0953
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1215.898
Zero-point vibrational energy (Hartree): 0.113514
Internal energy at 0 K (Hartree): -453.987937
Internal energy at 298.15 K (Hartree): -453.979822
Enthalpy at 298.15 K (Hartree): -453.978877
Free energy at 298.15 K (Hartree): -454.021715
Heat capacity at 298.15 K (cal/mol K): 29.176
Atomization energy at 0 K (kcal/mol): -1540.8853725311
Atomization energy at 298.15 K (kcal/mol): -1549.1245657011
Atomization enthalpy at 298.15 K (kcal/mol): -1557.4208621901
Atomization free energy at 298.15 K (kcal/mol): -1438.69615939