Molecule SMILES: CC(C)C1CCCC=C1
Rotational constants A, B, C (GHz): 3.01972, 1.0661, 0.84107
Dipole moment mu (Debye): 0.2362
Isotropic polarizability alpha (Bohr^3): 95.24
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1481.5217
Zero-point vibrational energy (Hartree): 0.230184
Internal energy at 0 K (Hartree): -352.384693
Internal energy at 298.15 K (Hartree): -352.375044
Enthalpy at 298.15 K (Hartree): -352.3741
Free energy at 298.15 K (Hartree): -352.419222
Heat capacity at 298.15 K (cal/mol K): 37.56
Atomization energy at 0 K (kcal/mol): -2359.0429018931
Atomization energy at 298.15 K (kcal/mol): -2375.2075337331
Atomization enthalpy at 298.15 K (kcal/mol): -2389.434417781
Atomization free energy at 298.15 K (kcal/mol): -2191.598400333