Molecule SMILES: COC1(C)CCCC=C1
Rotational constants A, B, C (GHz): 2.90516, 1.19956, 1.07726
Dipole moment mu (Debye): 0.9705
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1273.7865
Zero-point vibrational energy (Hartree): 0.205729
Internal energy at 0 K (Hartree): -388.301725
Internal energy at 298.15 K (Hartree): -388.292235
Enthalpy at 298.15 K (Hartree): -388.291291
Free energy at 298.15 K (Hartree): -388.335796
Heat capacity at 298.15 K (cal/mol K): 36.588
Atomization energy at 0 K (kcal/mol): -2170.646502332
Atomization energy at 298.15 K (kcal/mol): -2185.1331751061
Atomization enthalpy at 298.15 K (kcal/mol): -2198.174067144
Atomization free energy at 298.15 K (kcal/mol): -2016.02953975