Molecule SMILES: CCCc1cc[nH]c1C
Rotational constants A, B, C (GHz): 2.95395, 0.97916, 0.78432
Dipole moment mu (Debye): 1.8544
Isotropic polarizability alpha (Bohr^3): 90.49
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1537.7728
Zero-point vibrational energy (Hartree): 0.194262
Internal energy at 0 K (Hartree): -367.266801
Internal energy at 298.15 K (Hartree): -367.256724
Enthalpy at 298.15 K (Hartree): -367.25578
Free energy at 298.15 K (Hartree): -367.303152
Heat capacity at 298.15 K (cal/mol K): 36.592
Atomization energy at 0 K (kcal/mol): -2136.803059435
Atomization energy at 298.15 K (kcal/mol): -2150.0328316821
Atomization enthalpy at 298.15 K (kcal/mol): -2162.480727715
Atomization free energy at 298.15 K (kcal/mol): -1990.2502150121