Molecule SMILES: C1CC(=O)CCC1CO
Rotational constants A, B, C (GHz): 3.71729, 0.93428, 0.7958
Dipole moment mu (Debye): 3.6356
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1439.0446
Zero-point vibrational energy (Hartree): 0.18329
Internal energy at 0 K (Hartree): -424.263559
Internal energy at 298.15 K (Hartree): -424.254462
Enthalpy at 298.15 K (Hartree): -424.253518
Free energy at 298.15 K (Hartree): -424.297624
Heat capacity at 298.15 K (cal/mol K): 34.257
Atomization energy at 0 K (kcal/mol): -2010.3637609891
Atomization energy at 298.15 K (kcal/mol): -2023.319311803
Atomization enthalpy at 298.15 K (kcal/mol): -2035.174211831
Atomization free energy at 298.15 K (kcal/mol): -1868.857971453