Molecule SMILES: COc1cnc([nH]1)CO
Rotational constants A, B, C (GHz): 4.56595, 0.91414, 0.78688
Dipole moment mu (Debye): 2.5802
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1429.0828
Zero-point vibrational energy (Hartree): 0.136671
Internal energy at 0 K (Hartree): -455.164975
Internal energy at 298.15 K (Hartree): -455.156048
Enthalpy at 298.15 K (Hartree): -455.155104
Free energy at 298.15 K (Hartree): -455.199375
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -1651.6356909591
Atomization energy at 298.15 K (kcal/mol): -1661.142452309
Atomization enthalpy at 298.15 K (kcal/mol): -1670.625368317
Atomization free energy at 298.15 K (kcal/mol): -1536.465826644