Molecule SMILES: CCCc1cc(no1)C
Rotational constants A, B, C (GHz): 5.65011, 0.7449, 0.69889
Dipole moment mu (Debye): 2.9267
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1696.1323
Zero-point vibrational energy (Hartree): 0.170289
Internal energy at 0 K (Hartree): -403.168898
Internal energy at 298.15 K (Hartree): -403.159402
Enthalpy at 298.15 K (Hartree): -403.158458
Free energy at 298.15 K (Hartree): -403.204136
Heat capacity at 298.15 K (cal/mol K): 34.029
Atomization energy at 0 K (kcal/mol): -1939.0348129591
Atomization energy at 298.15 K (kcal/mol): -1950.8514349381
Atomization enthalpy at 298.15 K (kcal/mol): -1962.113338961
Atomization free energy at 298.15 K (kcal/mol): -1804.8984891191