Molecule SMILES: CC1(CCC(=O)O1)C
Rotational constants A, B, C (GHz): 3.51448, 1.64148, 1.50161
Dipole moment mu (Debye): 4.3856
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 933.7242
Zero-point vibrational energy (Hartree): 0.153329
Internal energy at 0 K (Hartree): -385.007801
Internal energy at 298.15 K (Hartree): -384.999822
Enthalpy at 298.15 K (Hartree): -384.998878
Free energy at 298.15 K (Hartree): -385.039856
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -1754.063985029
Atomization energy at 298.15 K (kcal/mol): -1765.0548051641
Atomization enthalpy at 298.15 K (kcal/mol): -1775.131344686
Atomization free energy at 298.15 K (kcal/mol): -1633.7949825801