Molecule SMILES: CC1=CCC(CO)CC1
Rotational constants A, B, C (GHz): 3.87694, 0.89348, 0.76493
Dipole moment mu (Debye): 1.4192
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1550.7905
Zero-point vibrational energy (Hartree): 0.206389
Internal energy at 0 K (Hartree): -388.315382
Internal energy at 298.15 K (Hartree): -388.305773
Enthalpy at 298.15 K (Hartree): -388.304829
Free energy at 298.15 K (Hartree): -388.349601
Heat capacity at 298.15 K (cal/mol K): 36.581
Atomization energy at 0 K (kcal/mol): -2179.2163927451
Atomization energy at 298.15 K (kcal/mol): -2193.6283919481
Atomization enthalpy at 298.15 K (kcal/mol): -2206.669283986
Atomization free energy at 298.15 K (kcal/mol): -2024.6923014951