Molecule SMILES: CCCc1conc1C
Rotational constants A, B, C (GHz): 3.06763, 0.98456, 0.79523
Dipole moment mu (Debye): 3.2714
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1481.6843
Zero-point vibrational energy (Hartree): 0.170265
Internal energy at 0 K (Hartree): -403.162842
Internal energy at 298.15 K (Hartree): -403.153363
Enthalpy at 298.15 K (Hartree): -403.152419
Free energy at 298.15 K (Hartree): -403.198089
Heat capacity at 298.15 K (cal/mol K): 34.008
Atomization energy at 0 K (kcal/mol): -1935.2346184551
Atomization energy at 298.15 K (kcal/mol): -1947.0619080871
Atomization enthalpy at 298.15 K (kcal/mol): -1958.32381211
Atomization free energy at 298.15 K (kcal/mol): -1801.103942196