Molecule SMILES: CC(C)(O)C1CCC=C1
Rotational constants A, B, C (GHz): 2.89932, 1.2041, 1.04999
Dipole moment mu (Debye): 1.4502
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1276.182
Zero-point vibrational energy (Hartree): 0.205066
Internal energy at 0 K (Hartree): -388.312509
Internal energy at 298.15 K (Hartree): -388.302835
Enthalpy at 298.15 K (Hartree): -388.30189
Free energy at 298.15 K (Hartree): -388.346545
Heat capacity at 298.15 K (cal/mol K): 37.716
Atomization energy at 0 K (kcal/mol): -2177.413559388
Atomization energy at 298.15 K (kcal/mol): -2191.784770506
Atomization enthalpy at 298.15 K (kcal/mol): -2204.825035035
Atomization free energy at 298.15 K (kcal/mol): -2022.774633991