Molecule SMILES: Cc1coc2c1C=CC2
Rotational constants A, B, C (GHz): 3.20885, 1.57536, 1.07062
Dipole moment mu (Debye): 0.5216
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1100.8539
Zero-point vibrational energy (Hartree): 0.137449
Internal energy at 0 K (Hartree): -384.726722
Internal energy at 298.15 K (Hartree): -384.719295
Enthalpy at 298.15 K (Hartree): -384.718351
Free energy at 298.15 K (Hartree): -384.758461
Heat capacity at 298.15 K (cal/mol K): 29.011
Atomization energy at 0 K (kcal/mol): -1810.854804547
Atomization energy at 298.15 K (kcal/mol): -1821.304711924
Atomization enthalpy at 298.15 K (kcal/mol): -1830.787627932
Atomization free energy at 298.15 K (kcal/mol): -1694.887376293