Molecule SMILES: CCC1(CO)CC1CO
Rotational constants A, B, C (GHz): 2.34287, 1.01252, 0.81654
Dipole moment mu (Debye): 1.8719
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1499.2695
Zero-point vibrational energy (Hartree): 0.203624
Internal energy at 0 K (Hartree): -425.398607
Internal energy at 298.15 K (Hartree): -425.38762
Enthalpy at 298.15 K (Hartree): -425.386676
Free energy at 298.15 K (Hartree): -425.435025
Heat capacity at 298.15 K (cal/mol K): 39.858
Atomization energy at 0 K (kcal/mol): -2094.7649765071
Atomization energy at 298.15 K (kcal/mol): -2108.3116407991
Atomization enthalpy at 298.15 K (kcal/mol): -2121.3525328371
Atomization free energy at 298.15 K (kcal/mol): -1941.364753876