Molecule SMILES: CCC(CC)C1CO1
Rotational constants A, B, C (GHz): 2.21123, 1.61212, 1.01664
Dipole moment mu (Debye): 1.7043
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3458
Electronic spatial extent r2 (Bohr^2): 1231.1704
Zero-point vibrational energy (Hartree): 0.198781
Internal energy at 0 K (Hartree): -350.192238
Internal energy at 298.15 K (Hartree): -350.182558
Enthalpy at 298.15 K (Hartree): -350.181613
Free energy at 298.15 K (Hartree): -350.226978
Heat capacity at 298.15 K (cal/mol K): 34.91
Atomization energy at 0 K (kcal/mol): -2005.790475397
Atomization energy at 298.15 K (kcal/mol): -2019.268741208
Atomization enthalpy at 298.15 K (kcal/mol): -2031.716637241
Atomization free energy at 298.15 K (kcal/mol): -1860.720434741