Molecule SMILES: CC1CCCC(CO)=C1
Rotational constants A, B, C (GHz): 2.31772, 1.19635, 0.83306
Dipole moment mu (Debye): 1.4819
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1447.1846
Zero-point vibrational energy (Hartree): 0.206388
Internal energy at 0 K (Hartree): -388.313016
Internal energy at 298.15 K (Hartree): -388.303367
Enthalpy at 298.15 K (Hartree): -388.302423
Free energy at 298.15 K (Hartree): -388.347474
Heat capacity at 298.15 K (cal/mol K): 36.577
Atomization energy at 0 K (kcal/mol): -2177.7317064511
Atomization energy at 298.15 K (kcal/mol): -2192.1186052941
Atomization enthalpy at 298.15 K (kcal/mol): -2205.159497332
Atomization free energy at 298.15 K (kcal/mol): -2023.357589852