Molecule SMILES: CCCc1cc(on1)C
Rotational constants A, B, C (GHz): 4.95118, 0.75968, 0.69442
Dipole moment mu (Debye): 2.9851
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1693.6625
Zero-point vibrational energy (Hartree): 0.170167
Internal energy at 0 K (Hartree): -403.168524
Internal energy at 298.15 K (Hartree): -403.158963
Enthalpy at 298.15 K (Hartree): -403.158019
Free energy at 298.15 K (Hartree): -403.203977
Heat capacity at 298.15 K (cal/mol K): 34.068
Atomization energy at 0 K (kcal/mol): -1938.800124593
Atomization energy at 298.15 K (kcal/mol): -1950.5759584871
Atomization enthalpy at 298.15 K (kcal/mol): -1961.83786251
Atomization free energy at 298.15 K (kcal/mol): -1804.7987151881