Molecule SMILES: CCCC(O)C1(C)CO1
Rotational constants A, B, C (GHz): 3.12161, 0.87722, 0.7639
Dipole moment mu (Debye): 1.6919
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3452
Electronic spatial extent r2 (Bohr^2): 1604.138
Zero-point vibrational energy (Hartree): 0.203345
Internal energy at 0 K (Hartree): -425.417495
Internal energy at 298.15 K (Hartree): -425.406942
Enthalpy at 298.15 K (Hartree): -425.405997
Free energy at 298.15 K (Hartree): -425.45333
Heat capacity at 298.15 K (cal/mol K): 39.053
Atomization energy at 0 K (kcal/mol): -2106.617366499
Atomization energy at 298.15 K (kcal/mol): -2120.4363696971
Atomization enthalpy at 298.15 K (kcal/mol): -2133.4766342261
Atomization free energy at 298.15 K (kcal/mol): -1952.851306121