Molecule SMILES: CC1=CCCCC1CO
Rotational constants A, B, C (GHz): 2.60108, 1.24714, 0.90166
Dipole moment mu (Debye): 1.4483
Isotropic polarizability alpha (Bohr^3): 88.67
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1354.7196
Zero-point vibrational energy (Hartree): 0.206674
Internal energy at 0 K (Hartree): -388.31146
Internal energy at 298.15 K (Hartree): -388.301937
Enthalpy at 298.15 K (Hartree): -388.300993
Free energy at 298.15 K (Hartree): -388.345605
Heat capacity at 298.15 K (cal/mol K): 36.471
Atomization energy at 0 K (kcal/mol): -2176.7553024471
Atomization energy at 298.15 K (kcal/mol): -2191.2212674241
Atomization enthalpy at 298.15 K (kcal/mol): -2204.262159462
Atomization free energy at 298.15 K (kcal/mol): -2022.1847755311