Molecule SMILES: C1OC2CC=CCCC12
Rotational constants A, B, C (GHz): 2.86306, 1.49111, 1.0756
Dipole moment mu (Debye): 1.9245
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1152.8641
Zero-point vibrational energy (Hartree): 0.185556
Internal energy at 0 K (Hartree): -387.085533
Internal energy at 298.15 K (Hartree): -387.077759
Enthalpy at 298.15 K (Hartree): -387.076815
Free energy at 298.15 K (Hartree): -387.117936
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -2035.326696518
Atomization energy at 298.15 K (kcal/mol): -2049.1130692481
Atomization enthalpy at 298.15 K (kcal/mol): -2060.967969276
Atomization free energy at 298.15 K (kcal/mol): -1893.0340106961