Molecule SMILES: CC1=CC(CO)CCC1
Rotational constants A, B, C (GHz): 2.36129, 1.1649, 0.82688
Dipole moment mu (Debye): 1.3567
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1456.5963
Zero-point vibrational energy (Hartree): 0.206477
Internal energy at 0 K (Hartree): -388.315235
Internal energy at 298.15 K (Hartree): -388.305629
Enthalpy at 298.15 K (Hartree): -388.304685
Free energy at 298.15 K (Hartree): -388.3495
Heat capacity at 298.15 K (cal/mol K): 36.561
Atomization energy at 0 K (kcal/mol): -2179.124148922
Atomization energy at 298.15 K (kcal/mol): -2193.5380306521
Atomization enthalpy at 298.15 K (kcal/mol): -2206.57892269
Atomization free energy at 298.15 K (kcal/mol): -2024.628923086