Molecule SMILES: O=C1CC2C=CCCC12
Rotational constants A, B, C (GHz): 3.28736, 1.37435, 1.05934
Dipole moment mu (Debye): 2.7659
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1136.2543
Zero-point vibrational energy (Hartree): 0.161059
Internal energy at 0 K (Hartree): -385.9166
Internal energy at 298.15 K (Hartree): -385.909014
Enthalpy at 298.15 K (Hartree): -385.90807
Free energy at 298.15 K (Hartree): -385.948792
Heat capacity at 298.15 K (cal/mol K): 30.051
Atomization energy at 0 K (kcal/mol): -1929.6623385351
Atomization energy at 298.15 K (kcal/mol): -1941.7895774691
Atomization enthalpy at 298.15 K (kcal/mol): -1952.458485487
Atomization free energy at 298.15 K (kcal/mol): -1800.6082100861