Molecule SMILES: ON=C1CCC11CO1
Rotational constants A, B, C (GHz): 3.72127, 1.61761, 1.23969
Dipole moment mu (Debye): 1.8637
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 957.3509
Zero-point vibrational energy (Hartree): 0.117412
Internal energy at 0 K (Hartree): -399.718548
Internal energy at 298.15 K (Hartree): -399.711023
Enthalpy at 298.15 K (Hartree): -399.710079
Free energy at 298.15 K (Hartree): -399.750613
Heat capacity at 298.15 K (cal/mol K): 27.799
Atomization energy at 0 K (kcal/mol): -1424.293572822
Atomization energy at 298.15 K (kcal/mol): -1432.9029963021
Atomization enthalpy at 298.15 K (kcal/mol): -1441.200547809
Atomization free energy at 298.15 K (kcal/mol): -1323.779181202