Molecule SMILES: CCCC1=CCC(C)C1
Rotational constants A, B, C (GHz): 3.97757, 0.73118, 0.65902
Dipole moment mu (Debye): 0.2371
Isotropic polarizability alpha (Bohr^3): 96.5
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1850.5421
Zero-point vibrational energy (Hartree): 0.228989
Internal energy at 0 K (Hartree): -352.388534
Internal energy at 298.15 K (Hartree): -352.378268
Enthalpy at 298.15 K (Hartree): -352.377324
Free energy at 298.15 K (Hartree): -352.424446
Heat capacity at 298.15 K (cal/mol K): 38.239
Atomization energy at 0 K (kcal/mol): -2361.453163962
Atomization energy at 298.15 K (kcal/mol): -2377.2306227491
Atomization enthalpy at 298.15 K (kcal/mol): -2391.457506797
Atomization free energy at 298.15 K (kcal/mol): -2194.876507349