Molecule SMILES: CCCC1CCC(C)=C1
Rotational constants A, B, C (GHz): 3.49703, 0.76037, 0.65833
Dipole moment mu (Debye): 0.2752
Isotropic polarizability alpha (Bohr^3): 97.17
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1837.4115
Zero-point vibrational energy (Hartree): 0.228799
Internal energy at 0 K (Hartree): -352.389206
Internal energy at 298.15 K (Hartree): -352.378876
Enthalpy at 298.15 K (Hartree): -352.377932
Free energy at 298.15 K (Hartree): -352.424963
Heat capacity at 298.15 K (cal/mol K): 38.373
Atomization energy at 0 K (kcal/mol): -2361.87485001
Atomization energy at 298.15 K (kcal/mol): -2377.6121482211
Atomization enthalpy at 298.15 K (kcal/mol): -2391.839032269
Atomization free energy at 298.15 K (kcal/mol): -2195.200929502