Molecule SMILES: CCCc1c[nH]cc1C
Rotational constants A, B, C (GHz): 2.96003, 0.99269, 0.7939
Dipole moment mu (Debye): 1.6737
Isotropic polarizability alpha (Bohr^3): 89.75
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1519.1306
Zero-point vibrational energy (Hartree): 0.1945
Internal energy at 0 K (Hartree): -367.264982
Internal energy at 298.15 K (Hartree): -367.255061
Enthalpy at 298.15 K (Hartree): -367.254117
Free energy at 298.15 K (Hartree): -367.300303
Heat capacity at 298.15 K (cal/mol K): 36.623
Atomization energy at 0 K (kcal/mol): -2135.661620564
Atomization energy at 298.15 K (kcal/mol): -2148.9892842151
Atomization enthalpy at 298.15 K (kcal/mol): -2161.437180248
Atomization free energy at 298.15 K (kcal/mol): -1988.4624418711