Molecule SMILES: c1c2c([nH]n1)OCC=C2
Rotational constants A, B, C (GHz): 3.7946, 1.62844, 1.15826
Dipole moment mu (Debye): 2.4227
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 988.2335
Zero-point vibrational energy (Hartree): 0.11663
Internal energy at 0 K (Hartree): -416.829493
Internal energy at 298.15 K (Hartree): -416.822896
Enthalpy at 298.15 K (Hartree): -416.821952
Free energy at 298.15 K (Hartree): -416.86047
Heat capacity at 298.15 K (cal/mol K): 25.948
Atomization energy at 0 K (kcal/mol): -1578.1361892981
Atomization energy at 298.15 K (kcal/mol): -1587.3285686391
Atomization enthalpy at 298.15 K (kcal/mol): -1595.625492637
Atomization free energy at 298.15 K (kcal/mol): -1474.44534712