Molecule SMILES: CC1(C)C=CCCC1O
Rotational constants A, B, C (GHz): 2.14019, 1.61417, 1.18318
Dipole moment mu (Debye): 1.4539
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1175.3267
Zero-point vibrational energy (Hartree): 0.205786
Internal energy at 0 K (Hartree): -388.314565
Internal energy at 298.15 K (Hartree): -388.30506
Enthalpy at 298.15 K (Hartree): -388.304116
Free energy at 298.15 K (Hartree): -388.347886
Heat capacity at 298.15 K (cal/mol K): 37.594
Atomization energy at 0 K (kcal/mol): -2178.7037178921
Atomization energy at 298.15 K (kcal/mol): -2193.1809780311
Atomization enthalpy at 298.15 K (kcal/mol): -2206.221870069
Atomization free energy at 298.15 K (kcal/mol): -2023.6161235601