Molecule SMILES: CC(=O)C1(CCC1)OC
Rotational constants A, B, C (GHz): 1.92711, 1.66459, 1.21652
Dipole moment mu (Debye): 1.7568
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1159.7472
Zero-point vibrational energy (Hartree): 0.179802
Internal energy at 0 K (Hartree): -424.228004
Internal energy at 298.15 K (Hartree): -424.217964
Enthalpy at 298.15 K (Hartree): -424.21702
Free energy at 298.15 K (Hartree): -424.263057
Heat capacity at 298.15 K (cal/mol K): 36.44
Atomization energy at 0 K (kcal/mol): -1988.0526784941
Atomization energy at 298.15 K (kcal/mol): -2000.416488321
Atomization enthalpy at 298.15 K (kcal/mol): -2012.271388349
Atomization free energy at 298.15 K (kcal/mol): -1847.1668678501