Molecule SMILES: CC1CC=CCC1CO
Rotational constants A, B, C (GHz): 2.49702, 1.22955, 0.9883
Dipole moment mu (Debye): 1.4348
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1307.345
Zero-point vibrational energy (Hartree): 0.206657
Internal energy at 0 K (Hartree): -388.306651
Internal energy at 298.15 K (Hartree): -388.297194
Enthalpy at 298.15 K (Hartree): -388.29625
Free energy at 298.15 K (Hartree): -388.340545
Heat capacity at 298.15 K (cal/mol K): 36.373
Atomization energy at 0 K (kcal/mol): -2173.7376116661
Atomization energy at 298.15 K (kcal/mol): -2188.2449922371
Atomization enthalpy at 298.15 K (kcal/mol): -2201.285884275
Atomization free energy at 298.15 K (kcal/mol): -2019.0095799911