Molecule SMILES: CCC(C)C(O)C1CC1
Rotational constants A, B, C (GHz): 3.04939, 0.90344, 0.74359
Dipole moment mu (Debye): 1.4371
Isotropic polarizability alpha (Bohr^3): 89.26
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1634.235
Zero-point vibrational energy (Hartree): 0.226963
Internal energy at 0 K (Hartree): -389.483609
Internal energy at 298.15 K (Hartree): -389.472524
Enthalpy at 298.15 K (Hartree): -389.47158
Free energy at 298.15 K (Hartree): -389.520009
Heat capacity at 298.15 K (cal/mol K): 41.047
Atomization energy at 0 K (kcal/mol): -2284.4377293741
Atomization energy at 298.15 K (kcal/mol): -2299.7006307811
Atomization enthalpy at 298.15 K (kcal/mol): -2313.927514829
Atomization free energy at 298.15 K (kcal/mol): -2117.9112734811