Molecule SMILES: CC1(C)CCC(O)C1=O
Rotational constants A, B, C (GHz): 2.41099, 1.43455, 1.15545
Dipole moment mu (Debye): 2.6512
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1169.1486
Zero-point vibrational energy (Hartree): 0.181432
Internal energy at 0 K (Hartree): -424.268098
Internal energy at 298.15 K (Hartree): -424.258642
Enthalpy at 298.15 K (Hartree): -424.257698
Free energy at 298.15 K (Hartree): -424.301937
Heat capacity at 298.15 K (cal/mol K): 36.195
Atomization energy at 0 K (kcal/mol): -2013.2120243401
Atomization energy at 298.15 K (kcal/mol): -2025.9422994231
Atomization enthalpy at 298.15 K (kcal/mol): -2037.797199451
Atomization free energy at 298.15 K (kcal/mol): -1871.5644177701