Molecule SMILES: CCCC1(CO)CO1
Rotational constants A, B, C (GHz): 3.81036, 1.138, 0.99884
Dipole moment mu (Debye): 1.8784
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3473
Electronic spatial extent r2 (Bohr^2): 1247.7704
Zero-point vibrational energy (Hartree): 0.175679
Internal energy at 0 K (Hartree): -386.123493
Internal energy at 298.15 K (Hartree): -386.11431
Enthalpy at 298.15 K (Hartree): -386.113365
Free energy at 298.15 K (Hartree): -386.1577
Heat capacity at 298.15 K (cal/mol K): 33.405
Atomization energy at 0 K (kcal/mol): -1826.3191363431
Atomization energy at 298.15 K (kcal/mol): -1838.3315411301
Atomization enthalpy at 298.15 K (kcal/mol): -1849.593445153
Atomization free energy at 298.15 K (kcal/mol): -1694.02957149