Molecule SMILES: CC1(O)CC1CCC=O
Rotational constants A, B, C (GHz): 4.29905, 0.63044, 0.6076
Dipole moment mu (Debye): 2.6789
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1851.6458
Zero-point vibrational energy (Hartree): 0.178998
Internal energy at 0 K (Hartree): -424.223328
Internal energy at 298.15 K (Hartree): -424.212882
Enthalpy at 298.15 K (Hartree): -424.211938
Free energy at 298.15 K (Hartree): -424.259765
Heat capacity at 298.15 K (cal/mol K): 37.571
Atomization energy at 0 K (kcal/mol): -1985.1184464101
Atomization energy at 298.15 K (kcal/mol): -1997.2274875831
Atomization enthalpy at 298.15 K (kcal/mol): -2009.082387611
Atomization free energy at 298.15 K (kcal/mol): -1845.1011082221