Molecule SMILES: CCCC1CC(O)C1
Rotational constants A, B, C (GHz): 6.04163, 0.81423, 0.78023
Dipole moment mu (Debye): 1.5432
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1534.4666
Zero-point vibrational energy (Hartree): 0.19976
Internal energy at 0 K (Hartree): -350.20203
Internal energy at 298.15 K (Hartree): -350.192772
Enthalpy at 298.15 K (Hartree): -350.191828
Free energy at 298.15 K (Hartree): -350.236275
Heat capacity at 298.15 K (cal/mol K): 34.374
Atomization energy at 0 K (kcal/mol): -2011.935043525
Atomization energy at 298.15 K (kcal/mol): -2025.6781181341
Atomization enthalpy at 298.15 K (kcal/mol): -2038.126641676
Atomization free energy at 298.15 K (kcal/mol): -1866.554385914