Molecule SMILES: CC(C=O)C1CCC1O
Rotational constants A, B, C (GHz): 2.72434, 1.12096, 0.89999
Dipole moment mu (Debye): 3.8245
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1347.3687
Zero-point vibrational energy (Hartree): 0.180485
Internal energy at 0 K (Hartree): -424.224815
Internal energy at 298.15 K (Hartree): -424.214874
Enthalpy at 298.15 K (Hartree): -424.21393
Free energy at 298.15 K (Hartree): -424.260093
Heat capacity at 298.15 K (cal/mol K): 36.105
Atomization energy at 0 K (kcal/mol): -1986.051552293
Atomization energy at 298.15 K (kcal/mol): -1998.477485511
Atomization enthalpy at 298.15 K (kcal/mol): -2010.332385539
Atomization free energy at 298.15 K (kcal/mol): -1845.306931174