Molecule SMILES: COc1cnc([nH]1)OC
Rotational constants A, B, C (GHz): 5.44402, 0.89351, 0.80975
Dipole moment mu (Debye): 2.3622
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1422.456
Zero-point vibrational energy (Hartree): 0.135727
Internal energy at 0 K (Hartree): -455.15995
Internal energy at 298.15 K (Hartree): -455.150721
Enthalpy at 298.15 K (Hartree): -455.149777
Free energy at 298.15 K (Hartree): -455.194946
Heat capacity at 298.15 K (cal/mol K): 32.059
Atomization energy at 0 K (kcal/mol): -1648.482458234
Atomization energy at 298.15 K (kcal/mol): -1657.799711866
Atomization enthalpy at 298.15 K (kcal/mol): -1667.282627874
Atomization free energy at 298.15 K (kcal/mol): -1533.686589283