Molecule SMILES: CCC1=CCC=CC=C1
Rotational constants A, B, C (GHz): 2.8677, 1.22057, 1.00802
Dipole moment mu (Debye): 0.2408
Isotropic polarizability alpha (Bohr^3): 94.23
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1285.2343
Zero-point vibrational energy (Hartree): 0.18394
Internal energy at 0 K (Hartree): -349.98286
Internal energy at 298.15 K (Hartree): -349.97421
Enthalpy at 298.15 K (Hartree): -349.973266
Free energy at 298.15 K (Hartree): -350.016139
Heat capacity at 298.15 K (cal/mol K): 33.616
Atomization energy at 0 K (kcal/mol): -2107.5743177241
Atomization energy at 298.15 K (kcal/mol): -2120.8116200791
Atomization enthalpy at 298.15 K (kcal/mol): -2132.666520107
Atomization free energy at 298.15 K (kcal/mol): -1966.0873534581