Molecule SMILES: OC12C3CC=C1C=CC23
Rotational constants A, B, C (GHz): 2.29613, 2.1759, 1.67015
Dipole moment mu (Debye): 1.2975
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 891.7821
Zero-point vibrational energy (Hartree): 0.136798
Internal energy at 0 K (Hartree): -384.620734
Internal energy at 298.15 K (Hartree): -384.613747
Enthalpy at 298.15 K (Hartree): -384.612803
Free energy at 298.15 K (Hartree): -384.651518
Heat capacity at 298.15 K (cal/mol K): 29.012
Atomization energy at 0 K (kcal/mol): -1744.3463806551
Atomization energy at 298.15 K (kcal/mol): -1755.072391992
Atomization enthalpy at 298.15 K (kcal/mol): -1764.555308
Atomization free energy at 298.15 K (kcal/mol): -1627.7796813061