Molecule SMILES: CCC(C=O)C(C)(C)C
Rotational constants A, B, C (GHz): 1.90101, 1.25369, 0.94881
Dipole moment mu (Debye): 2.7203
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1423.3587
Zero-point vibrational energy (Hartree): 0.224596
Internal energy at 0 K (Hartree): -389.514458
Internal energy at 298.15 K (Hartree): -389.502702
Enthalpy at 298.15 K (Hartree): -389.501757
Free energy at 298.15 K (Hartree): -389.5517
Heat capacity at 298.15 K (cal/mol K): 42.75
Atomization energy at 0 K (kcal/mol): -2303.795754515
Atomization energy at 298.15 K (kcal/mol): -2318.6375973831
Atomization enthalpy at 298.15 K (kcal/mol): -2332.863853922
Atomization free energy at 298.15 K (kcal/mol): -2137.7976612