Molecule SMILES: CCCC1(CO1)C(C)O
Rotational constants A, B, C (GHz): 2.92204, 0.94603, 0.81307
Dipole moment mu (Debye): 1.7919
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3439
Electronic spatial extent r2 (Bohr^2): 1540.8921
Zero-point vibrational energy (Hartree): 0.203507
Internal energy at 0 K (Hartree): -425.413425
Internal energy at 298.15 K (Hartree): -425.40284
Enthalpy at 298.15 K (Hartree): -425.401896
Free energy at 298.15 K (Hartree): -425.449378
Heat capacity at 298.15 K (cal/mol K): 39.165
Atomization energy at 0 K (kcal/mol): -2104.0634048691
Atomization energy at 298.15 K (kcal/mol): -2117.8623277791
Atomization enthalpy at 298.15 K (kcal/mol): -2130.9032198171
Atomization free energy at 298.15 K (kcal/mol): -1950.3713905531