Molecule SMILES: CC1(O)CC11CCC=C1
Rotational constants A, B, C (GHz): 3.06435, 1.26979, 1.08292
Dipole moment mu (Debye): 1.4234
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1207.9394
Zero-point vibrational energy (Hartree): 0.182009
Internal energy at 0 K (Hartree): -387.092142
Internal energy at 298.15 K (Hartree): -387.08318
Enthalpy at 298.15 K (Hartree): -387.082236
Free energy at 298.15 K (Hartree): -387.125345
Heat capacity at 298.15 K (cal/mol K): 35.167
Atomization energy at 0 K (kcal/mol): -2039.4739034991
Atomization energy at 298.15 K (kcal/mol): -2052.5147955371
Atomization enthalpy at 298.15 K (kcal/mol): -2064.369695565
Atomization free energy at 298.15 K (kcal/mol): -1897.683224877