Molecule SMILES: CCC1=C(CCC1)C
Rotational constants A, B, C (GHz): 2.69747, 1.68399, 1.14913
Dipole moment mu (Debye): 0.1469
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1141.4538
Zero-point vibrational energy (Hartree): 0.200505
Internal energy at 0 K (Hartree): -313.104092
Internal energy at 298.15 K (Hartree): -313.094974
Enthalpy at 298.15 K (Hartree): -313.09403
Free energy at 298.15 K (Hartree): -313.137947
Heat capacity at 298.15 K (cal/mol K): 33.627
Atomization energy at 0 K (kcal/mol): -2087.153919846
Atomization energy at 298.15 K (kcal/mol): -2100.985473224
Atomization enthalpy at 298.15 K (kcal/mol): -2113.433996766
Atomization free energy at 298.15 K (kcal/mol): -1941.784557397