Molecule SMILES: CCCc1cc([nH]c1)C
Rotational constants A, B, C (GHz): 4.52018, 0.74845, 0.67749
Dipole moment mu (Debye): 1.8821
Isotropic polarizability alpha (Bohr^3): 91.56
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1758.9898
Zero-point vibrational energy (Hartree): 0.194363
Internal energy at 0 K (Hartree): -367.267667
Internal energy at 298.15 K (Hartree): -367.257634
Enthalpy at 298.15 K (Hartree): -367.25669
Free energy at 298.15 K (Hartree): -367.303455
Heat capacity at 298.15 K (cal/mol K): 36.599
Atomization energy at 0 K (kcal/mol): -2137.3464822291
Atomization energy at 298.15 K (kcal/mol): -2150.6038648721
Atomization enthalpy at 298.15 K (kcal/mol): -2163.051760905
Atomization free energy at 298.15 K (kcal/mol): -1990.4403502391