Molecule SMILES: CC1(OC=O)C2CC1C2
Rotational constants A, B, C (GHz): 3.29383, 1.24434, 1.05649
Dipole moment mu (Debye): 4.1854
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1173.162
Zero-point vibrational energy (Hartree): 0.158737
Internal energy at 0 K (Hartree): -422.997794
Internal energy at 298.15 K (Hartree): -422.989545
Enthalpy at 298.15 K (Hartree): -422.988601
Free energy at 298.15 K (Hartree): -423.030706
Heat capacity at 298.15 K (cal/mol K): 31.643
Atomization energy at 0 K (kcal/mol): -1843.9364515181
Atomization energy at 298.15 K (kcal/mol): -1855.647024476
Atomization enthalpy at 298.15 K (kcal/mol): -1866.315932494
Atomization free energy at 298.15 K (kcal/mol): -1715.0781058771