Molecule SMILES: COc1cnc(o1)O
Rotational constants A, B, C (GHz): 5.19138, 1.4822, 1.20757
Dipole moment mu (Debye): 1.4901
Isotropic polarizability alpha (Bohr^3): 56.53
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 944.8267
Zero-point vibrational energy (Hartree): 0.095682
Internal energy at 0 K (Hartree): -435.755731
Internal energy at 298.15 K (Hartree): -435.748515
Enthalpy at 298.15 K (Hartree): -435.747571
Free energy at 298.15 K (Hartree): -435.787701
Heat capacity at 298.15 K (cal/mol K): 25.62
Atomization energy at 0 K (kcal/mol): -1311.2930071201
Atomization energy at 298.15 K (kcal/mol): -1318.3185978841
Atomization enthalpy at 298.15 K (kcal/mol): -1325.430157381
Atomization free energy at 298.15 K (kcal/mol): -1223.833940245